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organic compounds
The title compound, C18H18N2O2, crystallizes in the centrosymmetric monoclinic space group C2/c with half the molecule as the asymmetric unit (molecules are located on inversion centers). π–π interactions between the benzene rings are found, with a perpendicular distance of 3.657 (11) Å between ring centroids.
Supporting information
 | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804026194/ac6126sup1.cif |
 | Structure factor file (CIF format) https://doi.org/10.1107/S1600536804026194/ac6126Isup2.hkl |
CCDC reference: 255921
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean
![[sigma]](//journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.004 Å - R factor = 0.067
- wR factor = 0.094
- Data-to-parameter ratio = 10.2
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif){kind=small}
(C-C) = 0.004 ÅcheckCIF/PLATON results
No syntax errors found
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.146 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.15 PLAT754_ALERT_4_C Contact Calc 2.87919, Rep 2.880(3) ...... Senseless su O1 -H2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.10074, Rep 4.102(3) ...... Senseless su O1 -H5 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 3.66603, Rep 3.666(3) ...... Senseless su O1 -H6 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 2.59195, Rep 2.593(3) ...... Senseless su O1 -H6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.56986, Rep 3.570(3) ...... Senseless su O1 -H7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.08967, Rep 4.089(3) ...... Senseless su O1 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.00779, Rep 3.008(3) ...... Senseless su O1 -H7 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 2.40237, Rep 2.402(3) ...... Senseless su O1 -H8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.51459, Rep 3.514(3) ...... Senseless su O1 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.61488, Rep 2.62(2) ...... Senseless su O1 -H9 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.03455, Rep 3.04(3) ...... Senseless su O1 -H10 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.55278, Rep 2.55(3) ...... Senseless su O1 -H10 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.26896, Rep 3.269(3) ...... Senseless su N1 -H2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.42609, Rep 3.426(3) ...... Senseless su N1 -H6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.31256, Rep 4.313(3) ...... Senseless su N1 -H6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 1.98678, Rep 1.987(3) ...... Senseless su N1 -H7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.20736, Rep 3.207(3) ...... Senseless su N1 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 1.98297, Rep 1.983(3) ...... Senseless su N1 -H8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.58768, Rep 3.588(3) ...... Senseless su N1 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.04060, Rep 3.04(3) ...... Senseless su N1 -H9 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.08432, Rep 3.09(3) ...... Senseless su N1 -H10 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.02978, Rep 3.03(3) ...... Senseless su N1 -H10 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.25512, Rep 4.255(3) ...... Senseless su C1 -H2 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.03387, Rep 2.033(3) ...... Senseless su C1 -H2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.74599, Rep 3.746(3) ...... Senseless su C1 -H3 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.26090, Rep 3.261(3) ...... Senseless su C1 -H3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.08637, Rep 4.087(3) ...... Senseless su C1 -H4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.73017, Rep 3.731(3) ...... Senseless su C1 -H4 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.25322, Rep 3.254(4) ...... Senseless su C1 -H5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.87399, Rep 3.874(4) ...... Senseless su C1 -H5 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 2.03329, Rep 2.033(3) ...... Senseless su C1 -H6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.34721, Rep 4.347(3) ...... Senseless su C1 -H6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 2.02250, Rep 2.023(3) ...... Senseless su C1 -H7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.33668, Rep 3.336(3) ...... Senseless su C1 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.02353, Rep 2.023(3) ...... Senseless su C1 -H8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.70635, Rep 3.706(3) ...... Senseless su C1 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.70256, Rep 3.702(4) ...... Senseless su C2 -H3 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.01956, Rep 2.020(4) ...... Senseless su C2 -H3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.41743, Rep 4.417(4) ...... Senseless su C2 -H4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.24007, Rep 3.240(4) ...... Senseless su C2 -H4 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.49666, Rep 4.497(4) ...... Senseless su C2 -H4 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 3.68693, Rep 3.687(4) ...... Senseless su C2 -H5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.25533, Rep 3.255(4) ...... Senseless su C2 -H5 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 3.39489, Rep 3.395(4) ...... Senseless su C2 -H5 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.24554, Rep 3.244(3) ...... Senseless su C2 -H6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.41255, Rep 3.414(3) ...... Senseless su C2 -H6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.25440, Rep 3.254(3) ...... Senseless su C2 -H7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.37679, Rep 3.377(3) ...... Senseless su C2 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.63108, Rep 2.631(3) ...... Senseless su C2 -H8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.21459, Rep 3.215(3) ...... Senseless su C2 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.01412, Rep 2.014(4) ...... Senseless su C3 -H2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.20769, Rep 4.207(4) ...... Senseless su C3 -H2 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.10628, Rep 4.106(4) ...... Senseless su C3 -H3 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 4.41305, Rep 4.413(4) ...... Senseless su C3 -H4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.03263, Rep 2.033(4) ...... Senseless su C3 -H4 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.22722, Rep 3.228(4) ...... Senseless su C3 -H5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.97001, Rep 3.970(4) ...... Senseless su C3 -H5 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 3.21889, Rep 3.218(4) ...... Senseless su C3 -H5 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.70325, Rep 3.703(4) ...... Senseless su C3 -H6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.19321, Rep 4.193(4) ...... Senseless su C3 -H6 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.10371, Rep 4.104(4) ...... Senseless su C3 -H6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 4.40417, Rep 4.405(4) ...... Senseless su C3 -H7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.72565, Rep 3.726(3) ...... Senseless su C3 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.96699, Rep 3.967(4) ...... Senseless su C3 -H8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.58053, Rep 3.581(3) ...... Senseless su C3 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.23741, Rep 3.237(4) ...... Senseless su C4 -H2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 2.02993, Rep 2.030(4) ...... Senseless su C4 -H3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.07373, Rep 4.074(4) ...... Senseless su C4 -H4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.00780, Rep 2.008(4) ...... Senseless su C4 -H5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.28606, Rep 4.286(4) ...... Senseless su C4 -H5 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.44253, Rep 4.442(4) ...... Senseless su C4 -H5 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.24024, Rep 3.240(4) ...... Senseless su C4 -H6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.74415, Rep 3.744(4) ...... Senseless su C4 -H6 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.00405, Rep 4.004(3) ...... Senseless su C4 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.32078, Rep 4.321(4) ...... Senseless su C4 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.68724, Rep 3.687(4) ...... Senseless su C5 -H2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.22919, Rep 3.229(4) ...... Senseless su C5 -H3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.70846, Rep 3.709(4) ...... Senseless su C5 -H4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.01746, Rep 2.018(4) ...... Senseless su C5 -H4 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 2.02740, Rep 2.027(4) ...... Senseless su C5 -H6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.69327, Rep 3.693(4) ...... Senseless su C5 -H6 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.93569, Rep 3.935(4) ...... Senseless su C5 -H7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.95403, Rep 3.953(4) ...... Senseless su C5 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.37638, Rep 4.376(4) ...... Senseless su C5 -H8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.23966, Rep 3.239(3) ...... Senseless su C6 -H2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.18888, Rep 4.189(4) ...... Senseless su C6 -H3 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.70322, Rep 3.703(4) ...... Senseless su C6 -H3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.70874, Rep 3.709(4) ...... Senseless su C6 -H4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.24601, Rep 3.246(4) ...... Senseless su C6 -H4 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.18027, Rep 4.181(4) ...... Senseless su C6 -H5 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.02778, Rep 2.028(4) ...... Senseless su C6 -H5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.11070, Rep 4.110(4) ...... Senseless su C6 -H6 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.57387, Rep 2.574(3) ...... Senseless su C6 -H7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.63784, Rep 3.638(3) ...... Senseless su C6 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.21048, Rep 3.211(3) ...... Senseless su C6 -H8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.41766, Rep 4.417(3) ...... Senseless su C6 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.77158, Rep 3.771(3) ...... Senseless su C7 -H2 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.67839, Rep 2.678(3) ...... Senseless su C7 -H2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.13771, Rep 4.138(3) ...... Senseless su C7 -H3 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.98380, Rep 3.984(4) ...... Senseless su C7 -H5 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 2.67025, Rep 2.670(3) ...... Senseless su C7 -H6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.05210, Rep 4.052(3) ...... Senseless su C7 -H6 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 4.43597, Rep 4.436(3) ...... Senseless su C7 -H6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.85530, Rep 3.855(3) ...... Senseless su C7 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.17901, Rep 4.179(3) ...... Senseless su C7 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.32270, Rep 4.32(3) ...... Senseless su C7 -H9 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.35100, Rep 3.35(3) ...... Senseless su C7 -H10 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 4.30317, Rep 4.30(3) ...... Senseless su C7 -H10 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.31494, Rep 3.315(3) ...... Senseless su C8 -H2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.48174, Rep 3.482(3) ...... Senseless su C8 -H6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.13239, Rep 3.132(3) ...... Senseless su C8 -H7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.41821, Rep 3.418(3) ...... Senseless su C8 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.14216, Rep 4.142(3) ...... Senseless su C8 -H7 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 2.49638, Rep 2.496(3) ...... Senseless su C8 -H8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.27163, Rep 3.272(3) ...... Senseless su C8 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.03421, Rep 2.03(2) ...... Senseless su C8 -H9 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 2.95983, Rep 2.96(3) ...... Senseless su C8 -H10 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 1.98984, Rep 1.99(3) ...... Senseless su C8 -H10 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.19178, Rep 4.193(3) ...... Senseless su C9 -H6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 4.38023, Rep 4.380(3) ...... Senseless su C9 -H7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.65305, Rep 3.653(3) ...... Senseless su C9 -H7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.95969, Rep 3.960(3) ...... Senseless su C9 -H8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.52659, Rep 3.527(3) ...... Senseless su C9 -H8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.11310, Rep 4.11(3) ...... Senseless su C9 -H9 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.66430, Rep 3.67(3) ...... Senseless su C9 -H10 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.87919, Rep 2.880(3) ...... Senseless su H2 -O1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.26896, Rep 3.269(3) ...... Senseless su H2 -N1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 2.03387, Rep 2.033(3) ...... Senseless su H2 -C1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.25512, Rep 4.255(3) ...... Senseless su H2 -C1 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.42491, Rep 4.425(3) ...... Senseless su H2 -C1 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 4.20769, Rep 4.207(4) ...... Senseless su H2 -C3 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.01412, Rep 2.014(4) ...... Senseless su H2 -C3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.23741, Rep 3.237(4) ...... Senseless su H2 -C4 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.87468, Rep 3.875(4) ...... Senseless su H2 -C4 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 3.68724, Rep 3.687(4) ...... Senseless su H2 -C5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.26502, Rep 3.265(4) ...... Senseless su H2 -C5 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 3.38228, Rep 3.382(4) ...... Senseless su H2 -C5 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.23966, Rep 3.239(3) ...... Senseless su H2 -C6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.98961, Rep 3.990(4) ...... Senseless su H2 -C6 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 3.19875, Rep 3.199(3) ...... Senseless su H2 -C6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 2.67839, Rep 2.678(3) ...... Senseless su H2 -C7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.77158, Rep 3.771(3) ...... Senseless su H2 -C7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.31494, Rep 3.315(3) ...... Senseless su H2 -C8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.26090, Rep 3.261(3) ...... Senseless su H3 -C1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.74599, Rep 3.746(3) ...... Senseless su H3 -C1 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.01956, Rep 2.020(4) ...... Senseless su H3 -C2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.70256, Rep 3.702(4) ...... Senseless su H3 -C2 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.10628, Rep 4.106(4) ...... Senseless su H3 -C3 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.02993, Rep 2.030(4) ...... Senseless su H3 -C4 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.35073, Rep 4.351(4) ...... Senseless su H3 -C4 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.22919, Rep 3.229(4) ...... Senseless su H3 -C5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.42896, Rep 3.429(4) ...... Senseless su H3 -C5 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 3.70322, Rep 3.703(4) ...... Senseless su H3 -C6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.18888, Rep 4.189(4) ...... Senseless su H3 -C6 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.11539, Rep 4.116(4) ...... Senseless su H3 -C6 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 4.13771, Rep 4.138(3) ...... Senseless su H3 -C7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.73017, Rep 3.731(3) ...... Senseless su H4 -C1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.08637, Rep 4.087(3) ...... Senseless su H4 -C1 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.24007, Rep 3.240(4) ...... Senseless su H4 -C2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.41743, Rep 4.417(4) ...... Senseless su H4 -C2 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.03263, Rep 2.033(4) ...... Senseless su H4 -C3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.41305, Rep 4.413(4) ...... Senseless su H4 -C3 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.07373, Rep 4.074(4) ...... Senseless su H4 -C4 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 2.01746, Rep 2.018(4) ...... Senseless su H4 -C5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.70846, Rep 3.709(4) ...... Senseless su H4 -C5 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.24601, Rep 3.246(4) ...... Senseless su H4 -C6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.70874, Rep 3.709(4) ...... Senseless su H4 -C6 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.25322, Rep 3.254(4) ...... Senseless su H5 -C1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.68693, Rep 3.687(4) ...... Senseless su H5 -C2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.22722, Rep 3.228(4) ...... Senseless su H5 -C3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.28606, Rep 4.286(4) ...... Senseless su H5 -C4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.00780, Rep 2.008(4) ...... Senseless su H5 -C4 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 2.02778, Rep 2.028(4) ...... Senseless su H5 -C6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.18027, Rep 4.181(4) ...... Senseless su H5 -C6 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.42609, Rep 3.426(3) ...... Senseless su H6 -N1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 2.03329, Rep 2.033(3) ...... Senseless su H6 -C1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.24554, Rep 3.244(3) ...... Senseless su H6 -C2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.19321, Rep 4.193(4) ...... Senseless su H6 -C3 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.70325, Rep 3.703(4) ...... Senseless su H6 -C3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.74415, Rep 3.744(4) ...... Senseless su H6 -C4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.24024, Rep 3.240(4) ...... Senseless su H6 -C4 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.69327, Rep 3.693(4) ...... Senseless su H6 -C5 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.02740, Rep 2.027(4) ...... Senseless su H6 -C5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.11070, Rep 4.110(4) ...... Senseless su H6 -C6 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.67025, Rep 2.670(3) ...... Senseless su H6 -C7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.08967, Rep 4.089(3) ...... Senseless su H7 -O1 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.56986, Rep 3.570(3) ...... Senseless su H7 -O1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.20736, Rep 3.207(3) ...... Senseless su H7 -N1 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 1.98678, Rep 1.987(3) ...... Senseless su H7 -N1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.33668, Rep 3.336(3) ...... Senseless su H7 -C1 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.02250, Rep 2.023(3) ...... Senseless su H7 -C1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.37679, Rep 3.377(3) ...... Senseless su H7 -C2 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.25440, Rep 3.254(3) ...... Senseless su H7 -C2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.72565, Rep 3.726(3) ...... Senseless su H7 -C3 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 4.40417, Rep 4.405(4) ...... Senseless su H7 -C3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.00405, Rep 4.004(3) ...... Senseless su H7 -C4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.95403, Rep 3.953(4) ...... Senseless su H7 -C5 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.93569, Rep 3.935(4) ...... Senseless su H7 -C5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.63784, Rep 3.638(3) ...... Senseless su H7 -C6 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.57387, Rep 2.574(3) ...... Senseless su H7 -C6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.85530, Rep 3.855(3) ...... Senseless su H7 -C7 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.41821, Rep 3.418(3) ...... Senseless su H7 -C8 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.13239, Rep 3.132(3) ...... Senseless su H7 -C8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.65305, Rep 3.653(3) ...... Senseless su H7 -C9 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 4.38023, Rep 4.380(3) ...... Senseless su H7 -C9 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.51459, Rep 3.514(3) ...... Senseless su H8 -O1 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.40237, Rep 2.402(3) ...... Senseless su H8 -O1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.58768, Rep 3.588(3) ...... Senseless su H8 -N1 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 1.98297, Rep 1.983(3) ...... Senseless su H8 -N1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.70635, Rep 3.706(3) ...... Senseless su H8 -C1 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.02353, Rep 2.023(3) ...... Senseless su H8 -C1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.21459, Rep 3.215(3) ...... Senseless su H8 -C2 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.63108, Rep 2.631(3) ...... Senseless su H8 -C2 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.58053, Rep 3.581(3) ...... Senseless su H8 -C3 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.96699, Rep 3.967(4) ...... Senseless su H8 -C3 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.32078, Rep 4.321(4) ...... Senseless su H8 -C4 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 4.37638, Rep 4.376(4) ...... Senseless su H8 -C5 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.71740, Rep 3.717(4) ...... Senseless su H8 -C5 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 4.41766, Rep 4.417(3) ...... Senseless su H8 -C6 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.21048, Rep 3.211(3) ...... Senseless su H8 -C6 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.65110, Rep 3.651(3) ...... Senseless su H8 -C6 1.555 3.545 PLAT754_ALERT_4_C Contact Calc 4.17901, Rep 4.179(3) ...... Senseless su H8 -C7 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.27163, Rep 3.272(3) ...... Senseless su H8 -C8 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.49638, Rep 2.496(3) ...... Senseless su H8 -C8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.52659, Rep 3.527(3) ...... Senseless su H8 -C9 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 3.95969, Rep 3.960(3) ...... Senseless su H8 -C9 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 2.61488, Rep 2.62(2) ...... Senseless su H9 -O1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.04060, Rep 3.04(3) ...... Senseless su H9 -N1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.32270, Rep 4.32(3) ...... Senseless su H9 -C7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 2.03421, Rep 2.03(2) ...... Senseless su H9 -C8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 4.11310, Rep 4.11(3) ...... Senseless su H9 -C9 1.555 1.545 PLAT754_ALERT_4_C Contact Calc 2.55278, Rep 2.55(3) ...... Senseless su H10 -O1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.03455, Rep 3.04(3) ...... Senseless su H10 -O1 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.02978, Rep 3.03(3) ...... Senseless su H10 -N1 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.08432, Rep 3.09(3) ...... Senseless su H10 -N1 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 4.41916, Rep 4.42(3) ...... Senseless su H10 -N1 1.555 3.555 PLAT754_ALERT_4_C Contact Calc 4.30317, Rep 4.30(3) ...... Senseless su H10 -C7 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 3.35100, Rep 3.35(3) ...... Senseless su H10 -C7 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 1.98984, Rep 1.99(3) ...... Senseless su H10 -C8 1.555 1.555 PLAT754_ALERT_4_C Contact Calc 2.95983, Rep 2.96(3) ...... Senseless su H10 -C8 1.555 1.565 PLAT754_ALERT_4_C Contact Calc 3.66430, Rep 3.67(3) ...... Senseless su H10 -C9 1.555 1.565
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 243 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 241 ALERT type 4 Improvement, methodology, query or suggestion
Alert level C
Computing details top
Data collection: WinAFC (Rigaku/MSC and Rigaku, 2001); cell refinement: WinAFC; data reduction: CrystalStructure (Rigaku/MSC, 2003); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure.
(I) top
Crystal data top
| C18H18N2O2 | F(000) = 624.00 |
| Mr = 294.35 | Dx = 1.322 Mg m−3 |
| Monoclinic, C2/c | Mo Kα radiation, λ = 0.7107 Å |
| Hall symbol: -C 2yc | Cell parameters from 16 reflections |
| a = 11.829 (9) Å | θ = 5.7–9.4° |
| b = 4.482 (3) Å | µ = 0.09 mm−1 |
| c = 27.91 (1) Å | T = 298 K |
| β = 91.50 (5)° | Plate, colorless |
| V = 1479.0 (16) Å3 | 0.15 × 0.10 × 0.10 mm |
| Z = 4 |
Data collection top
| Rigaku AFC-7S diffractometer | Rint = 0.146 |
| ω scans | θmax = 27.5° |
| Absorption correction: ψ scan (North et al., 1968) | h = −15→15 |
| Tmin = 0.976, Tmax = 0.991 | k = 0→5 |
| 7672 measured reflections | l = −36→36 |
| 1705 independent reflections | 3 standard reflections every 150 reflections |
| 1042 reflections with F2 > 2σ(F2) | intensity decay: 1.5% |
Refinement top
| Refinement on F2 | All H-atom parameters refined |
| R[F2 > 2σ(F2)] = 0.067 | Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 613.5580 846.4320 246.6090 |
| wR(F2) = 0.094 | (Δ/σ)max < 0.001 |
| S = 1.17 | Δρmax = 0.28 e Å−3 |
| 1187 reflections | Δρmin = −0.39 e Å−3 |
| 116 parameters |
Special details top
Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY |
Refinement. Refinement using reflections with F2 > 1.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
| x | y | z | Uiso*/Ueq | ||
| O1 | 0.9372 (1) | 0.1200 (4) | 0.55204 (6) | 0.0602 (5) | |
| N1 | 0.7484 (1) | 0.0613 (4) | 0.54030 (6) | 0.0431 (4) | |
| C1 | 0.6997 (2) | 0.0438 (5) | 0.62570 (7) | 0.0471 (5) | |
| C2 | 0.7768 (2) | 0.1989 (6) | 0.65485 (8) | 0.0592 (7) | |
| C3 | 0.7422 (2) | 0.3564 (7) | 0.69384 (9) | 0.0710 (8) | |
| C4 | 0.6290 (3) | 0.3651 (7) | 0.70469 (9) | 0.0728 (8) | |
| C5 | 0.5524 (2) | 0.2155 (8) | 0.6763 (1) | 0.0781 (9) | |
| C6 | 0.5866 (2) | 0.0546 (6) | 0.63704 (9) | 0.0637 (7) | |
| C7 | 0.7376 (2) | −0.1284 (5) | 0.58261 (8) | 0.0533 (6) | |
| C8 | 0.8493 (1) | 0.1725 (5) | 0.52866 (7) | 0.0429 (5) | |
| C9 | 0.8578 (1) | 0.3645 (6) | 0.48560 (8) | 0.0471 (6) | |
| H2 | 0.8547 | 0.1961 | 0.64741 | 0.071* | |
| H3 | 0.7961 | 0.4592 | 0.71356 | 0.085* | |
| H4 | 0.6047 | 0.4745 | 0.73169 | 0.087* | |
| H5 | 0.4746 | 0.2220 | 0.6838 | 0.094* | |
| H6 | 0.5319 | −0.0473 | 0.61759 | 0.077* | |
| H7 | 0.6839 | −0.2809 | 0.57565 | 0.064* | |
| H8 | 0.8091 | −0.2162 | 0.58997 | 0.064* | |
| H9 | 0.905 (2) | 0.261 (6) | 0.462 (1) | 0.070* | |
| H10 | 0.887 (2) | 0.553 (6) | 0.496 (1) | 0.068* |
Atomic displacement parameters (Å2) top
| U11 | U22 | U33 | U12 | U13 | U23 | |
| O1 | 0.0370 (7) | 0.073 (1) | 0.070 (1) | 0.0046 (8) | −0.0059 (7) | 0.0018 (8) |
| N1 | 0.0318 (8) | 0.0432 (9) | 0.0542 (9) | 0.0006 (7) | −0.0008 (7) | −0.0002 (8) |
| C1 | 0.046 (1) | 0.042 (1) | 0.054 (1) | −0.0036 (9) | 0.0001 (9) | 0.0122 (9) |
| C2 | 0.053 (1) | 0.065 (1) | 0.060 (1) | −0.010 (1) | −0.000 (1) | 0.008 (1) |
| C3 | 0.084 (2) | 0.072 (2) | 0.057 (1) | −0.021 (1) | −0.002 (1) | −0.001 (1) |
| C4 | 0.089 (2) | 0.069 (2) | 0.061 (1) | −0.000 (2) | 0.019 (1) | −0.000 (1) |
| C5 | 0.059 (1) | 0.098 (2) | 0.077 (2) | 0.004 (2) | 0.014 (1) | 0.004 (2) |
| C6 | 0.049 (1) | 0.075 (2) | 0.067 (1) | −0.009 (1) | 0.003 (1) | 0.002 (1) |
| C7 | 0.054 (1) | 0.042 (1) | 0.064 (1) | 0.001 (1) | 0.002 (1) | 0.004 (1) |
| C8 | 0.0319 (9) | 0.042 (1) | 0.055 (1) | 0.0036 (8) | −0.0006 (7) | −0.0095 (9) |
| C9 | 0.0246 (8) | 0.050 (1) | 0.066 (1) | −0.0024 (9) | −0.0006 (8) | −0.002 (1) |
Geometric parameters (Å, º) top
| O1—C8 | 1.235 (2) | C4—C5 | 1.365 (4) |
| N1—C7 | 1.463 (3) | C4—H4 | 0.950 |
| N1—C8 | 1.341 (2) | C5—C6 | 1.381 (4) |
| C1—C2 | 1.392 (3) | C5—H5 | 0.950 |
| C1—C6 | 1.384 (3) | C6—H6 | 0.950 |
| C1—C7 | 1.507 (3) | C7—H7 | 0.950 |
| C2—C3 | 1.369 (4) | C7—H8 | 0.950 |
| C2—H2 | 0.950 | C8—C9 | 1.484 (3) |
| C3—C4 | 1.381 (4) | C9—H9 | 0.99 (3) |
| C3—H3 | 0.950 | C9—H10 | 0.95 (3) |
| O1···O1i | 4.482 (3) | C6···H4i | 3.709 (4) |
| O1···O1ii | 4.482 (3) | C6···H4 | 3.246 (4) |
| O1···N1 | 2.264 (2) | C6···H5i | 4.181 (4) |
| O1···N1iii | 4.472 (2) | C6···H5 | 2.028 (4) |
| O1···N1iv | 4.199 (2) | C6···H6ii | 4.110 (4) |
| O1···C1 | 3.541 (3) | C6···H7 | 2.574 (3) |
| O1···C1iii | 4.495 (3) | C6···H7ii | 3.638 (3) |
| O1···C1iv | 4.141 (3) | C6···H8 | 3.211 (3) |
| O1···C2 | 3.500 (3) | C6···H8ii | 4.417 (3) |
| O1···C5iii | 4.114 (3) | C7···O1i | 4.213 (3) |
| O1···C6iii | 3.867 (3) | C7···O1 | 2.765 (3) |
| O1···C6iv | 3.511 (3) | C7···N1i | 3.822 (3) |
| O1···C7 | 2.765 (3) | C7···C1i | 3.929 (3) |
| O1···C7ii | 4.213 (3) | C7···C2i | 3.650 (3) |
| O1···C7iv | 3.804 (3) | C7···C2 | 2.527 (3) |
| O1···C8i | 4.416 (3) | C7···C3i | 3.868 (3) |
| O1···C9i | 3.962 (3) | C7···C3 | 3.789 (3) |
| O1···C9 | 2.330 (3) | C7···C4i | 4.318 (4) |
| O1···H2 | 2.880 (3) | C7···C4 | 4.288 (4) |
| O1···H5iii | 4.102 (3) | C7···C5 | 3.783 (4) |
| O1···H6iii | 3.666 (3) | C7···C6i | 4.364 (3) |
| O1···H6iv | 2.593 (3) | C7···C6 | 2.513 (3) |
| O1···H7 | 3.570 (3) | C7···C7i | 4.482 (3) |
| O1···H7ii | 4.089 (3) | C7···C7ii | 4.482 (3) |
| O1···H7iv | 3.008 (3) | C7···C8i | 3.733 (3) |
| O1···H8 | 2.402 (3) | C7···C8 | 2.436 (3) |
| O1···H8ii | 3.514 (3) | C7···C9i | 3.837 (3) |
| O1···H9 | 2.62 (2) | C7···C9 | 3.799 (3) |
| O1···H10i | 3.04 (3) | C7···H2i | 3.771 (3) |
| O1···H10 | 2.55 (3) | C7···H2 | 2.678 (3) |
| N1···O1 | 2.264 (2) | C7···H3i | 4.138 (3) |
| N1···N1i | 4.482 (2) | C7···H5iii | 3.984 (4) |
| N1···N1ii | 4.482 (2) | C7···H6 | 2.670 (3) |
| N1···C1 | 2.468 (3) | C7···H6iii | 4.052 (3) |
| N1···C2 | 3.265 (3) | C7···H6iv | 4.436 (3) |
| N1···C3 | 4.488 (3) | C7···H7ii | 3.855 (3) |
| N1···C6 | 3.351 (3) | C7···H8ii | 4.179 (3) |
| N1···C7ii | 3.822 (3) | C7···H9 | 4.32 (3) |
| N1···C8i | 4.173 (3) | C7···H10i | 3.35 (3) |
| N1···C9i | 3.723 (3) | C7···H10 | 4.30 (3) |
| N1···C9 | 2.440 (3) | C8···O1ii | 4.416 (3) |
| N1···H2 | 3.269 (3) | C8···N1ii | 4.173 (3) |
| N1···H6 | 3.426 (3) | C8···C1 | 3.324 (3) |
| N1···H6iv | 4.313 (3) | C8···C2 | 3.649 (3) |
| N1···H7 | 1.987 (3) | C8···C6 | 4.425 (3) |
| N1···H7ii | 3.207 (3) | C8···C6iv | 4.418 (3) |
| N1···H8 | 1.983 (3) | C8···C7 | 2.436 (3) |
| N1···H8ii | 3.588 (3) | C8···C7ii | 3.733 (3) |
| N1···H9 | 3.04 (3) | C8···C8i | 4.482 (3) |
| N1···H10i | 3.09 (3) | C8···C8ii | 4.482 (3) |
| N1···H10 | 3.03 (3) | C8···C9i | 3.818 (3) |
| C1···O1 | 3.541 (3) | C8···H2 | 3.315 (3) |
| C1···N1 | 2.468 (3) | C8···H6iv | 3.482 (3) |
| C1···C1i | 4.482 (3) | C8···H7 | 3.132 (3) |
| C1···C1ii | 4.482 (3) | C8···H7ii | 3.418 (3) |
| C1···C2i | 3.974 (3) | C8···H7iv | 4.142 (3) |
| C1···C3i | 3.648 (4) | C8···H8 | 2.496 (3) |
| C1···C3 | 2.405 (3) | C8···H8ii | 3.272 (3) |
| C1···C4i | 3.861 (4) | C8···H9 | 2.03 (2) |
| C1···C4 | 2.781 (3) | C8···H10i | 2.96 (3) |
| C1···C5i | 4.352 (4) | C8···H10 | 1.99 (3) |
| C1···C5 | 2.398 (4) | C9···O1 | 2.330 (3) |
| C1···C7ii | 3.929 (3) | C9···O1ii | 3.962 (3) |
| C1···C8 | 3.324 (3) | C9···N1 | 2.440 (3) |
| C1···H2i | 4.255 (3) | C9···N1ii | 3.723 (3) |
| C1···H2 | 2.033 (3) | C9···C7 | 3.799 (3) |
| C1···H3i | 3.746 (3) | C9···C7ii | 3.837 (3) |
| C1···H3 | 3.261 (3) | C9···C8ii | 3.818 (3) |
| C1···H4i | 4.087 (3) | C9···C9i | 4.482 (4) |
| C1···H4 | 3.731 (3) | C9···C9ii | 4.482 (4) |
| C1···H5 | 3.254 (4) | C9···H6iv | 4.193 (3) |
| C1···H5iii | 3.874 (4) | C9···H7 | 4.380 (3) |
| C1···H6 | 2.033 (3) | C9···H7ii | 3.653 (3) |
| C1···H6iv | 4.347 (3) | C9···H8 | 3.960 (3) |
| C1···H7 | 2.023 (3) | C9···H8ii | 3.527 (3) |
| C1···H7ii | 3.336 (3) | C9···H9ii | 4.11 (3) |
| C1···H8 | 2.023 (3) | C9···H10i | 3.67 (3) |
| C1···H8ii | 3.706 (3) | H2···O1 | 2.880 (3) |
| C2···O1 | 3.500 (3) | H2···N1 | 3.269 (3) |
| C2···N1 | 3.265 (3) | H2···C1 | 2.033 (3) |
| C2···C1ii | 3.974 (3) | H2···C1ii | 4.255 (3) |
| C2···C2i | 4.482 (4) | H2···C1iv | 4.425 (3) |
| C2···C2ii | 4.482 (4) | H2···C3i | 4.207 (4) |
| C2···C3i | 3.953 (4) | H2···C3 | 2.014 (4) |
| C2···C4i | 4.368 (4) | H2···C4 | 3.237 (4) |
| C2···C4 | 2.382 (4) | H2···C4iii | 3.875 (4) |
| C2···C5 | 2.737 (4) | H2···C5 | 3.687 (4) |
| C2···C5iii | 3.947 (4) | H2···C5iii | 3.265 (4) |
| C2···C5iv | 4.031 (4) | H2···C5iv | 3.382 (4) |
| C2···C6 | 2.381 (3) | H2···C6 | 3.239 (3) |
| C2···C6ii | 4.468 (4) | H2···C6iii | 3.990 (4) |
| C2···C6iv | 4.039 (3) | H2···C6iv | 3.199 (3) |
| C2···C7 | 2.527 (3) | H2···C7 | 2.678 (3) |
| C2···C7ii | 3.650 (3) | H2···C7ii | 3.771 (3) |
| C2···C8 | 3.649 (3) | H2···C8 | 3.315 (3) |
| C2···H3i | 3.702 (4) | H3···C1 | 3.261 (3) |
| C2···H3 | 2.020 (4) | H3···C1ii | 3.746 (3) |
| C2···H4i | 4.417 (4) | H3···C2 | 2.020 (4) |
| C2···H4 | 3.240 (4) | H3···C2ii | 3.702 (4) |
| C2···H4iii | 4.497 (4) | H3···C3ii | 4.106 (4) |
| C2···H5 | 3.687 (4) | H3···C4 | 2.030 (4) |
| C2···H5iii | 3.255 (4) | H3···C4iv | 4.351 (4) |
| C2···H5iv | 3.395 (4) | H3···C5 | 3.229 (4) |
| C2···H6 | 3.244 (3) | H3···C5iv | 3.429 (4) |
| C2···H6iv | 3.414 (3) | H3···C6 | 3.703 (4) |
| C2···H7 | 3.254 (3) | H3···C6ii | 4.189 (4) |
| C2···H7ii | 3.377 (3) | H3···C6iv | 4.116 (4) |
| C2···H8 | 2.631 (3) | H3···C7ii | 4.138 (3) |
| C2···H8ii | 3.215 (3) | H4···C1 | 3.731 (3) |
| C3···N1 | 4.488 (3) | H4···C1ii | 4.087 (3) |
| C3···C1 | 2.405 (3) | H4···C2 | 3.240 (4) |
| C3···C1ii | 3.648 (4) | H4···C2ii | 4.417 (4) |
| C3···C2ii | 3.953 (4) | H4···C3 | 2.033 (4) |
| C3···C3i | 4.482 (4) | H4···C3ii | 4.413 (4) |
| C3···C3ii | 4.482 (4) | H4···C4ii | 4.074 (4) |
| C3···C5 | 2.371 (4) | H4···C5 | 2.018 (4) |
| C3···C5ii | 4.478 (4) | H4···C5ii | 3.709 (4) |
| C3···C5iv | 4.048 (4) | H4···C6 | 3.246 (4) |
| C3···C6 | 2.753 (4) | H4···C6ii | 3.709 (4) |
| C3···C6ii | 3.942 (4) | H5···C1 | 3.254 (4) |
| C3···C6iv | 4.498 (4) | H5···C2 | 3.687 (4) |
| C3···C7 | 3.789 (3) | H5···C3 | 3.228 (4) |
| C3···C7ii | 3.868 (3) | H5···C4i | 4.286 (4) |
| C3···H2 | 2.014 (4) | H5···C4 | 2.008 (4) |
| C3···H2ii | 4.207 (4) | H5···C6 | 2.028 (4) |
| C3···H3i | 4.106 (4) | H5···C6ii | 4.181 (4) |
| C3···H4i | 4.413 (4) | H6···N1 | 3.426 (3) |
| C3···H4 | 2.033 (4) | H6···C1 | 2.033 (3) |
| C3···H5 | 3.228 (4) | H6···C2 | 3.244 (3) |
| C3···H5iii | 3.970 (4) | H6···C3i | 4.193 (4) |
| C3···H5iv | 3.218 (4) | H6···C3 | 3.703 (4) |
| C3···H6 | 3.703 (4) | H6···C4i | 3.744 (4) |
| C3···H6ii | 4.193 (4) | H6···C4 | 3.240 (4) |
| C3···H6iv | 4.104 (4) | H6···C5i | 3.693 (4) |
| C3···H7 | 4.405 (4) | H6···C5 | 2.027 (4) |
| C3···H7ii | 3.726 (3) | H6···C6i | 4.110 (4) |
| C3···H8 | 3.967 (4) | H6···C7 | 2.670 (3) |
| C3···H8ii | 3.581 (3) | H7···O1i | 4.089 (3) |
| C4···C1 | 2.781 (3) | H7···O1 | 3.570 (3) |
| C4···C1ii | 3.861 (4) | H7···N1i | 3.207 (3) |
| C4···C2 | 2.382 (4) | H7···N1 | 1.987 (3) |
| C4···C2ii | 4.368 (4) | H7···C1i | 3.336 (3) |
| C4···C4i | 4.482 (4) | H7···C1 | 2.023 (3) |
| C4···C4ii | 4.482 (4) | H7···C2i | 3.377 (3) |
| C4···C5ii | 3.992 (4) | H7···C2 | 3.254 (3) |
| C4···C6 | 2.388 (4) | H7···C3i | 3.726 (3) |
| C4···C6ii | 3.649 (4) | H7···C3 | 4.405 (4) |
| C4···C7 | 4.288 (4) | H7···C4i | 4.004 (3) |
| C4···C7ii | 4.318 (4) | H7···C5i | 3.953 (4) |
| C4···H2 | 3.237 (4) | H7···C5 | 3.935 (4) |
| C4···H3 | 2.030 (4) | H7···C6i | 3.638 (3) |
| C4···H4i | 4.074 (4) | H7···C6 | 2.574 (3) |
| C4···H5 | 2.008 (4) | H7···C7i | 3.855 (3) |
| C4···H5ii | 4.286 (4) | H7···C8i | 3.418 (3) |
| C4···H5iv | 4.442 (4) | H7···C8 | 3.132 (3) |
| C4···H6 | 3.240 (4) | H7···C9i | 3.653 (3) |
| C4···H6ii | 3.744 (4) | H7···C9 | 4.380 (3) |
| C4···H7ii | 4.004 (3) | H8···O1i | 3.514 (3) |
| C4···H8ii | 4.321 (4) | H8···O1 | 2.402 (3) |
| C5···C1 | 2.398 (4) | H8···N1i | 3.588 (3) |
| C5···C1ii | 4.352 (4) | H8···N1 | 1.983 (3) |
| C5···C2 | 2.737 (4) | H8···C1i | 3.706 (3) |
| C5···C3i | 4.478 (4) | H8···C1 | 2.023 (3) |
| C5···C3 | 2.371 (4) | H8···C2i | 3.215 (3) |
| C5···C4i | 3.992 (4) | H8···C2 | 2.631 (3) |
| C5···C5i | 4.482 (5) | H8···C3i | 3.581 (3) |
| C5···C5ii | 4.482 (5) | H8···C3 | 3.967 (4) |
| C5···C6ii | 3.941 (4) | H8···C4i | 4.321 (4) |
| C5···C7 | 3.783 (4) | H8···C5 | 4.376 (4) |
| C5···H2 | 3.687 (4) | H8···C5iii | 3.717 (4) |
| C5···H3 | 3.229 (4) | H8···C6i | 4.417 (3) |
| C5···H4i | 3.709 (4) | H8···C6 | 3.211 (3) |
| C5···H4 | 2.018 (4) | H8···C6iii | 3.651 (3) |
| C5···H6 | 2.027 (4) | H8···C7i | 4.179 (3) |
| C5···H6ii | 3.693 (4) | H8···C8i | 3.272 (3) |
| C5···H7 | 3.935 (4) | H8···C8 | 2.496 (3) |
| C5···H7ii | 3.953 (4) | H8···C9i | 3.527 (3) |
| C5···H8 | 4.376 (4) | H8···C9 | 3.960 (3) |
| C6···N1 | 3.351 (3) | H9···O1 | 2.62 (2) |
| C6···C2i | 4.468 (4) | H9···N1 | 3.04 (3) |
| C6···C2 | 2.381 (3) | H9···C7 | 4.32 (3) |
| C6···C3i | 3.942 (4) | H9···C8 | 2.03 (2) |
| C6···C3 | 2.753 (4) | H9···C9i | 4.11 (3) |
| C6···C4i | 3.649 (4) | H10···O1 | 2.55 (3) |
| C6···C4 | 2.388 (4) | H10···O1ii | 3.04 (3) |
| C6···C5i | 3.941 (4) | H10···N1 | 3.03 (3) |
| C6···C6i | 4.482 (4) | H10···N1ii | 3.09 (3) |
| C6···C6ii | 4.482 (4) | H10···N1iv | 4.42 (3) |
| C6···C7 | 2.513 (3) | H10···C7 | 4.30 (3) |
| C6···C7ii | 4.364 (3) | H10···C7ii | 3.35 (3) |
| C6···C8 | 4.425 (3) | H10···C8 | 1.99 (3) |
| C6···H2 | 3.239 (3) | H10···C8ii | 2.96 (3) |
| C6···H3i | 4.189 (4) | H10···C9ii | 3.67 (3) |
| C6···H3 | 3.703 (4) | ||
| C7—N1—C8 | 120.6 (2) | H6—C6—C1 | 120.0 |
| C2—C1—C6 | 118.1 (2) | H6—C6—C5 | 119.7 |
| C2—C1—C7 | 121.2 (2) | C1—C6—C5 | 120.3 (2) |
| C6—C1—C7 | 120.7 (2) | H7—C7—H8 | 109.5 |
| C3—C2—H2 | 119.5 | H7—C7—N1 | 109.0 |
| C3—C2—C1 | 121.2 (2) | H7—C7—C1 | 108.7 |
| H2—C2—C1 | 119.3 | H8—C7—N1 | 108.6 |
| C4—C3—H3 | 119.9 | H8—C7—C1 | 108.7 |
| C4—C3—C2 | 120.0 (2) | N1—C7—C1 | 112.4 (2) |
| H3—C3—C2 | 120.1 | C9—C8—O1 | 117.7 (2) |
| C5—C4—H4 | 120.3 | C9—C8—N1 | 119.4 (2) |
| C5—C4—C3 | 119.4 (3) | O1—C8—N1 | 122.9 (2) |
| H4—C4—C3 | 120.3 | H9—C9—H10 | 114 |
| C6—C5—H5 | 119.8 | H9—C9—C8 | 108 |
| C6—C5—C4 | 120.9 (3) | H10—C9—C8 | 107 |
| H5—C5—C4 | 119.2 | ||
| C8—N1—C7—C1 | 96.8 (2) | C1—C2—C3—H3 | 179.3 |
| C8—N1—C7—H7 | −142.7 | H2—C2—C3—C4 | 179.2 |
| C8—N1—C7—H8 | −23.5 | H2—C2—C3—H3 | −1.1 |
| C7—N1—C8—O1 | 0.8 (3) | C2—C3—C4—C5 | 0.0 (4) |
| C7—N1—C8—C9 | −179.9 (2) | C2—C3—C4—H4 | −179 |
| C6—C1—C2—C3 | 0.4 (3) | H3—C3—C4—C5 | −179.7 |
| C6—C1—C2—H2 | −179.2 | H3—C3—C4—H4 | 0.4 |
| C7—C1—C2—C3 | 179.7 (2) | C3—C4—C5—C6 | 0.4 (5) |
| C7—C1—C2—H2 | 0.1 | C3—C4—C5—H5 | −179 |
| C2—C1—C6—C5 | −0.0 (4) | H4—C4—C5—C6 | −179.7 |
| C2—C1—C6—H6 | 179.3 | H4—C4—C5—H5 | −0.0 |
| C7—C1—C6—C5 | −179.3 (2) | C4—C5—C6—C1 | −0.4 (4) |
| C7—C1—C6—H6 | 0.0 | C4—C5—C6—H6 | −179.7 |
| C2—C1—C7—N1 | −83.8 (2) | H5—C5—C6—C1 | 179 |
| C2—C1—C7—H7 | 155.5 | H5—C5—C6—H6 | 0.6 |
| C2—C1—C7—H8 | 36.4 | O1—C8—C9—H9 | 64 |
| C6—C1—C7—N1 | 95.4 (2) | O1—C8—C9—H10 | −59 |
| C6—C1—C7—H7 | −25.2 | N1—C8—C9—H9 | −115 |
| C6—C1—C7—H8 | −144.3 | N1—C8—C9—H10 | 120 |
| C1—C2—C3—C4 | −0.4 (4) |
| Symmetry codes: (i) x, y−1, z; (ii) x, y+1, z; (iii) x+1/2, y−1/2, z; (iv) x+1/2, y+1/2, z. |
