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The title compound, C25H44N4O5, exhibits a turn with the main chain reversing direction, held together by an intramol­ecular N—H...O hydrogen bond. In the urea fragment, a notable amide C—N bond between the carboxyl C and the tertiary N atom shows marked single-bond character [1.437 (2) Å]. The dihedral angle of the β-alanyl residue, centrally located in the turn, is gauche [69.2 (2)°]. The packing is mediated by two intermolecular hydrogen bonds and van der Waals contacts involving the methyl moieties and the cyclo­hexyl rings.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100007447/de1142sup1.cif
Contains datablocks pepf, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100007447/de1142Isup2.hkl
Contains datablock I

CCDC reference: 150842

Computing details top

Data collection: CAD-4 Software (Enraf-Nonius, 1994); cell refinement: CAD-4 Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996).

Tert-butyloxycarbonyl-alpha-amino isobutyryl - beta-Alanyl - N, (N,N'-dicyclohexyl)-urea. top
Crystal data top
C25H44N4O5Z = 2
Mr = 480.64F(000) = 524
Triclinic, P1Dx = 1.140 Mg m3
Dm = 1.14 Mg m3
Dm measured by flotation
a = 9.996 (1) ÅCu Kα radiation, λ = 1.54180 Å
b = 10.933 (2) ÅCell parameters from 25 reflections
c = 14.385 (3) Åθ = 10–30°
α = 78.13 (2)°µ = 0.64 mm1
β = 83.74 (1)°T = 293 K
γ = 65.59 (1)°Plate, colourless
V = 1400.4 (4) Å30.88 × 0.63 × 0.50 mm
Data collection top
CAD4 Enraf-Nonius 4-Circle automatic
diffractometer
Rint = 0.042
Radiation source: fine-focus sealed tubeθmax = 74.7°, θmin = 3.1°
Graphite monochromatorh = 012
2ω scan modek = 1213
5941 measured reflectionsl = 1517
5622 independent reflections3 standard reflections every 60 reflections
4579 reflections with Fo > 4σ(Fo) intensity decay: none
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difmap and geom
R[F2 > 2σ(F2)] = 0.046H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.139 w = 1/[σ2(Fo2) + (0.078P)2 + 0.1745P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max = 0.013
5622 reflectionsΔρmax = 0.17 e Å3
475 parametersΔρmin = 0.21 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0110 (8)
Special details top

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O11.04496 (11)0.16427 (11)0.24617 (9)0.0604 (3)
O210.94105 (11)0.01037 (11)0.28966 (9)0.0576 (3)
O411.07630 (13)0.33244 (12)0.27277 (9)0.0658 (3)
O710.79771 (13)0.05107 (13)0.02207 (9)0.0722 (4)
O810.47435 (12)0.02808 (13)0.23157 (9)0.0656 (3)
N11.18204 (13)0.05515 (13)0.24752 (10)0.0525 (3)
N21.08261 (14)0.18473 (14)0.14016 (10)0.0531 (3)
N30.63687 (12)0.05533 (12)0.14459 (9)0.0474 (3)
N40.67498 (13)0.04871 (13)0.30272 (9)0.0505 (3)
C10.91015 (17)0.28271 (15)0.25973 (12)0.0541 (4)
C21.04679 (15)0.03806 (15)0.26366 (11)0.0479 (3)
C31.21767 (15)0.20094 (15)0.27738 (12)0.0518 (4)
C41.11566 (15)0.24329 (14)0.23074 (11)0.0483 (3)
C50.99364 (18)0.22043 (19)0.08738 (14)0.0606 (4)
C60.83328 (18)0.16419 (17)0.11838 (14)0.0587 (4)
C70.75842 (15)0.01157 (16)0.09226 (11)0.0514 (3)
C80.58792 (15)0.01236 (14)0.22906 (11)0.0475 (3)
C110.9567 (3)0.4003 (2)0.2323 (2)0.0833 (6)
C120.7939 (3)0.2974 (2)0.1939 (2)0.0865 (7)
C311.2091 (3)0.2385 (3)0.38450 (15)0.0775 (6)
C321.37347 (19)0.2783 (2)0.2400 (2)0.0756 (6)
C810.53840 (15)0.19595 (14)0.10291 (10)0.0462 (3)
C820.45236 (18)0.19894 (16)0.02082 (12)0.0542 (4)
C830.3702 (2)0.34637 (17)0.02676 (14)0.0633 (4)
C840.2677 (3)0.4297 (2)0.04354 (16)0.0833 (6)
C850.3479 (3)0.42160 (19)0.12907 (17)0.0783 (6)
C860.4351 (2)0.27438 (18)0.17612 (13)0.0595 (4)
C910.65535 (16)0.13259 (16)0.39191 (11)0.0523 (4)
C920.7236 (2)0.28297 (19)0.38511 (14)0.0677 (5)
C930.7050 (4)0.3687 (3)0.47946 (18)0.0918 (7)
C940.7701 (3)0.3432 (2)0.56020 (17)0.0889 (7)
C950.7042 (3)0.1936 (2)0.56670 (14)0.0768 (5)
C960.7207 (2)0.1063 (2)0.47236 (13)0.0637 (4)
H120.83020.30530.12940.160 (14)*
H12A0.70690.37750.20100.111 (9)*
H12B0.77070.21850.20980.131 (10)*
C130.8604 (4)0.2695 (3)0.3624 (2)0.0995 (8)
H810.6062 (17)0.2402 (16)0.0774 (11)0.045 (4)*
H820.521 (2)0.1435 (19)0.0272 (13)0.060 (5)*
H82A0.379 (2)0.1576 (18)0.0475 (12)0.059 (5)*
H830.317 (2)0.356 (2)0.0842 (16)0.083 (6)*
HN40.753 (2)0.0263 (18)0.2942 (12)0.055 (4)*
H51.025 (2)0.321 (2)0.0960 (14)0.068 (5)*
H83A0.444 (2)0.385 (2)0.0504 (14)0.070 (5)*
H860.4950 (18)0.2693 (17)0.2283 (12)0.052 (4)*
H960.826 (2)0.125 (2)0.4533 (14)0.074 (6)*
H850.415 (3)0.466 (2)0.1113 (16)0.085 (7)*
H86A0.369 (2)0.2295 (19)0.2019 (13)0.066 (5)*
HN11.254 (2)0.0274 (19)0.2369 (13)0.064 (5)*
H920.677 (2)0.297 (2)0.3289 (16)0.080 (6)*
H311.227 (3)0.342 (3)0.4034 (18)0.110 (8)*
H5A1.006 (2)0.184 (2)0.0205 (16)0.082 (6)*
H60.823 (2)0.196 (2)0.1862 (16)0.073 (6)*
HN21.116 (2)0.123 (2)0.1129 (14)0.066 (5)*
H110.877 (3)0.492 (3)0.2398 (17)0.105 (8)*
H910.550 (2)0.1062 (17)0.4024 (12)0.056 (5)*
H11A1.035 (3)0.387 (3)0.2679 (19)0.106 (9)*
H85A0.280 (3)0.467 (3)0.1762 (18)0.100 (8)*
H96A0.677 (2)0.009 (2)0.4744 (15)0.084 (6)*
H321.401 (3)0.382 (3)0.2590 (16)0.091 (7)*
H92A0.830 (3)0.305 (2)0.3713 (16)0.091 (7)*
H950.751 (3)0.178 (2)0.6179 (17)0.086 (7)*
H6A0.778 (3)0.195 (2)0.0840 (16)0.091 (7)*
H840.218 (3)0.531 (3)0.0144 (18)0.100 (7)*
H940.754 (3)0.399 (3)0.621 (2)0.115 (9)*
H930.757 (3)0.460 (3)0.475 (2)0.124 (10)*
H31A1.277 (3)0.210 (3)0.4139 (18)0.102 (8)*
H94A0.883 (3)0.374 (3)0.5458 (19)0.108 (9)*
H93A0.595 (3)0.346 (3)0.4952 (18)0.101 (8)*
H84A0.190 (3)0.397 (3)0.0674 (18)0.095 (7)*
H95A0.597 (3)0.171 (2)0.5825 (17)0.093 (7)*
H32A1.441 (3)0.261 (2)0.2705 (16)0.087 (7)*
H11B0.979 (3)0.407 (3)0.163 (2)0.108 (9)*
H32B1.378 (3)0.256 (3)0.1758 (19)0.100 (9)*
H31B1.114 (3)0.194 (3)0.4073 (18)0.100 (8)*
H130.828 (3)0.194 (3)0.3800 (19)0.104 (8)*
H13A0.777 (3)0.358 (3)0.3708 (19)0.115 (9)*
H13B0.937 (5)0.240 (4)0.404 (3)0.174 (18)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O210.0416 (5)0.0556 (6)0.0771 (8)0.0243 (5)0.0075 (5)0.0094 (5)
N30.0397 (6)0.0480 (6)0.0487 (7)0.0169 (5)0.0046 (5)0.0038 (5)
O810.0486 (6)0.0713 (7)0.0798 (8)0.0362 (5)0.0145 (5)0.0134 (6)
O10.0457 (5)0.0465 (6)0.0891 (8)0.0206 (5)0.0055 (5)0.0115 (5)
N10.0385 (6)0.0476 (7)0.0711 (8)0.0204 (5)0.0034 (5)0.0060 (6)
O410.0659 (7)0.0545 (6)0.0794 (8)0.0338 (6)0.0089 (6)0.0076 (5)
N40.0426 (6)0.0584 (7)0.0502 (7)0.0269 (6)0.0049 (5)0.0069 (5)
N20.0452 (6)0.0523 (7)0.0571 (8)0.0176 (6)0.0030 (5)0.0035 (6)
C20.0418 (7)0.0473 (7)0.0557 (8)0.0209 (6)0.0002 (6)0.0058 (6)
O710.0541 (6)0.0726 (8)0.0664 (8)0.0142 (6)0.0094 (5)0.0073 (6)
C80.0397 (6)0.0456 (7)0.0547 (8)0.0194 (6)0.0046 (6)0.0030 (6)
C40.0398 (7)0.0402 (7)0.0593 (9)0.0134 (5)0.0012 (6)0.0029 (6)
C810.0449 (7)0.0417 (7)0.0501 (8)0.0188 (6)0.0034 (6)0.0001 (6)
C30.0419 (7)0.0453 (7)0.0638 (9)0.0161 (6)0.0066 (6)0.0006 (6)
C70.0408 (7)0.0567 (8)0.0514 (8)0.0166 (6)0.0065 (6)0.0017 (6)
C910.0445 (7)0.0530 (8)0.0526 (8)0.0209 (6)0.0019 (6)0.0080 (6)
C820.0536 (8)0.0454 (8)0.0588 (9)0.0168 (7)0.0133 (7)0.0006 (7)
C10.0510 (8)0.0469 (8)0.0609 (9)0.0153 (6)0.0003 (7)0.0120 (7)
C50.0549 (9)0.0577 (9)0.0627 (11)0.0096 (7)0.0043 (7)0.0234 (8)
C860.0624 (9)0.0560 (9)0.0553 (9)0.0219 (8)0.0035 (8)0.0065 (7)
C60.0493 (8)0.0550 (9)0.0711 (11)0.0184 (7)0.0121 (8)0.0095 (8)
C830.0637 (10)0.0503 (9)0.0630 (11)0.0145 (8)0.0113 (8)0.0046 (7)
C960.0701 (11)0.0623 (10)0.0549 (10)0.0263 (9)0.0026 (8)0.0024 (8)
C920.0798 (12)0.0570 (10)0.0641 (11)0.0290 (9)0.0106 (9)0.0021 (8)
C320.0405 (8)0.0585 (10)0.124 (2)0.0133 (7)0.0047 (10)0.0203 (11)
C310.0863 (15)0.0780 (13)0.0654 (12)0.0339 (12)0.0231 (11)0.0064 (10)
C840.0718 (12)0.0588 (11)0.0795 (14)0.0021 (9)0.0010 (10)0.0097 (9)
C950.0887 (15)0.0786 (13)0.0504 (10)0.0272 (11)0.0052 (9)0.0035 (9)
C110.0803 (14)0.0531 (11)0.118 (2)0.0281 (10)0.0032 (14)0.0162 (11)
C940.1117 (19)0.0703 (13)0.0651 (13)0.0264 (12)0.0183 (12)0.0162 (10)
C930.130 (2)0.0593 (12)0.0827 (15)0.0443 (14)0.0155 (14)0.0148 (10)
C850.0897 (14)0.0488 (9)0.0816 (14)0.0178 (9)0.0223 (11)0.0147 (9)
C120.0782 (13)0.0650 (12)0.1094 (19)0.0209 (10)0.0372 (13)0.0004 (11)
C130.129 (2)0.0886 (18)0.0775 (16)0.0401 (18)0.0283 (16)0.0312 (13)
Geometric parameters (Å, º) top
O21—C21.2168 (16)C83—C841.511 (3)
N3—C71.368 (2)C83—H831.00 (2)
N3—C81.4365 (18)C83—H83A0.99 (2)
N3—C811.4800 (18)C96—C951.526 (3)
O81—C81.2121 (16)C96—H961.01 (2)
O1—C21.3434 (18)C96—H96A0.98 (2)
O1—C11.4612 (18)C92—C931.524 (3)
N1—C21.3454 (19)C92—H921.05 (2)
N1—C31.4610 (19)C92—H92A0.99 (2)
N1—HN10.874 (19)C32—H321.03 (2)
O41—C41.2218 (17)C32—H32A0.94 (2)
N4—C81.3342 (19)C32—H32B0.91 (3)
N4—C911.4613 (18)C31—H311.05 (3)
N4—HN40.904 (18)C31—H31A1.02 (3)
N2—C41.339 (2)C31—H31B0.93 (3)
N2—C51.441 (2)C84—C851.508 (4)
N2—HN20.88 (2)C84—H841.02 (3)
O71—C71.2222 (18)C84—H84A0.98 (3)
C4—C31.540 (2)C95—C941.508 (3)
C81—C861.521 (2)C95—H950.99 (2)
C81—C821.522 (2)C95—H95A1.01 (3)
C81—H810.986 (16)C11—H111.01 (3)
C3—C311.514 (3)C11—H11A0.93 (3)
C3—C321.531 (2)C11—H11B0.99 (3)
C7—C61.502 (2)C94—C931.516 (4)
C91—C921.518 (3)C94—H940.99 (3)
C91—C961.519 (3)C94—H94A1.05 (3)
C91—H910.974 (18)C93—H930.93 (3)
C82—C831.522 (2)C93—H93A1.03 (3)
C82—H821.019 (19)C85—H850.96 (2)
C82—H82A1.011 (18)C85—H85A0.96 (3)
C1—C131.503 (3)C12—H120.9600
C1—C111.506 (3)C12—H12A0.9600
C1—C121.515 (3)C12—H12B0.9600
C5—C61.513 (2)C13—H130.98 (3)
C5—H51.00 (2)C13—H13A1.00 (3)
C5—H5A0.98 (2)C13—H13B0.93 (4)
C86—C851.526 (3)C13—C31i3.6042
C86—H860.988 (18)C83—C6ii3.8540
C86—H86A0.979 (19)C83—C32iii3.7658
C6—H60.98 (2)C84—C5iv3.8063
C6—H6A0.97 (2)C82—C6ii3.8422
C7—N3—C8122.61 (12)C84—C83—H83A108.2 (12)
C7—N3—C81117.87 (12)C82—C83—H83A107.8 (12)
C8—N3—C81118.59 (11)H83—C83—H83A105.1 (16)
C2—O1—C1120.94 (11)C91—C96—C95111.25 (16)
C2—N1—C3120.78 (12)C91—C96—H96106.5 (12)
C2—N1—HN1117.3 (13)C95—C96—H96112.8 (12)
C3—N1—HN1118.9 (12)C91—C96—H96A109.6 (13)
C8—N4—C91122.58 (12)C95—C96—H96A113.0 (13)
C8—N4—HN4117.6 (11)H96—C96—H96A103.3 (17)
C91—N4—HN4119.6 (11)C91—C92—C93110.41 (19)
C4—N2—C5121.55 (15)C91—C92—H92108.9 (12)
C4—N2—HN2118.6 (13)C93—C92—H92112.5 (12)
C5—N2—HN2119.9 (13)C91—C92—H92A104.9 (13)
O21—C2—O1125.22 (13)C93—C92—H92A109.5 (13)
O21—C2—N1123.91 (14)H92—C92—H92A110.3 (18)
O1—C2—N1110.86 (12)C3—C32—H32109.4 (13)
O81—C8—N4124.88 (14)C3—C32—H32A109.4 (15)
O81—C8—N3121.42 (13)H32—C32—H32A105.5 (19)
N4—C8—N3113.63 (12)C3—C32—H32B110.1 (17)
O41—C4—N2122.45 (15)H32—C32—H32B109 (2)
O41—C4—C3121.08 (14)H32A—C32—H32B113 (2)
N2—C4—C3116.27 (13)C3—C31—H31109.2 (14)
N3—C81—C86113.02 (12)C3—C31—H31A109.4 (14)
N3—C81—C82112.18 (12)H31—C31—H31A115.7 (19)
C86—C81—C82110.57 (13)C3—C31—H31B110.6 (16)
N3—C81—H81103.9 (9)H31—C31—H31B104 (2)
C86—C81—H81108.6 (9)H31A—C31—H31B108 (2)
C82—C81—H81108.3 (9)C85—C84—C83111.76 (18)
N1—C3—C31111.11 (16)C85—C84—H84106.5 (14)
N1—C3—C32107.57 (14)C83—C84—H84112.0 (14)
C31—C3—C32110.30 (18)C85—C84—H84A106.8 (14)
N1—C3—C4110.71 (12)C83—C84—H84A111.5 (15)
C31—C3—C4110.64 (14)H84—C84—H84A108 (2)
C32—C3—C4106.35 (15)C94—C95—C96111.36 (19)
O71—C7—N3120.22 (14)C94—C95—H95110.0 (13)
O71—C7—C6121.31 (15)C96—C95—H95110.4 (13)
N3—C7—C6118.26 (14)C94—C95—H95A105.1 (14)
N4—C91—C92111.29 (15)C96—C95—H95A109.6 (14)
N4—C91—C96109.66 (13)H95—C95—H95A110.2 (19)
C92—C91—C96110.86 (14)C1—C11—H11114.2 (14)
N4—C91—H91106.7 (10)C1—C11—H11A111.2 (17)
C92—C91—H91107.6 (10)H11—C11—H11A107 (2)
C96—C91—H91110.7 (10)C1—C11—H11B105.6 (16)
C83—C82—C81109.08 (14)H11—C11—H11B105 (2)
C83—C82—H82110.3 (10)H11A—C11—H11B114 (2)
C81—C82—H82110.9 (10)C95—C94—C93111.0 (2)
C83—C82—H82A109.5 (10)C95—C94—H94110.9 (16)
C81—C82—H82A108.2 (10)C93—C94—H94109.6 (16)
H82—C82—H82A108.9 (14)C95—C94—H94A108.7 (15)
O1—C1—C13109.85 (18)C93—C94—H94A107.5 (15)
O1—C1—C11103.34 (14)H94—C94—H94A109 (2)
C13—C1—C11110.5 (2)C94—C93—C92111.5 (2)
O1—C1—C12109.71 (15)C94—C93—H93106.6 (19)
C13—C1—C12112.3 (2)C92—C93—H93108.2 (19)
C11—C1—C12110.74 (18)C94—C93—H93A108.3 (15)
N2—C5—C6112.59 (14)C92—C93—H93A110.2 (14)
N2—C5—H5111.7 (11)H93—C93—H93A112 (2)
C6—C5—H5105.8 (11)C84—C85—C86112.09 (18)
N2—C5—H5A106.7 (13)C84—C85—H85110.5 (14)
C6—C5—H5A110.7 (13)C86—C85—H85108.3 (14)
H5—C5—H5A109.4 (17)C84—C85—H85A110.7 (15)
C81—C86—C85109.56 (15)C86—C85—H85A107.4 (15)
C81—C86—H86108.0 (10)H85—C85—H85A108 (2)
C85—C86—H86111.8 (10)C1—C12—H12109.5
C81—C86—H86A108.4 (11)C1—C12—H12A109.5
C85—C86—H86A110.5 (11)H12—C12—H12A109.5
H86—C86—H86A108.5 (15)C1—C12—H12B109.5
C7—C6—C5113.25 (15)H12—C12—H12B109.5
C7—C6—H6112.0 (12)H12A—C12—H12B109.5
C5—C6—H6110.3 (12)C1—C13—H13110.6 (16)
C7—C6—H6A102.9 (14)C1—C13—H13A107.6 (16)
C5—C6—H6A110.0 (14)H13—C13—H13A110 (2)
H6—C6—H6A108.1 (18)C1—C13—H13B113 (3)
C84—C83—C82110.87 (16)H13—C13—H13B101 (3)
C84—C83—H83110.9 (13)H13A—C13—H13B115 (3)
C82—C83—H83113.5 (13)
C81—N3—C7—C6161.89 (0.14)C4—N2—C5—C672.94 (0.21)
C8—N3—C7—C66.88 (0.22)C5—N2—C4—C3177.18 (0.15)
C81—N3—C7—O7112.91 (0.22)O41—C4—C3—N1145.86 (0.15)
C8—N3—C7—O71178.32 (0.15)N2—C4—C3—N139.03 (0.19)
C8—N3—C81—C8298.08 (0.16)N2—C4—C3—C3277.53 (0.19)
C8—N3—C81—C8627.76 (0.19)O41—C4—C3—C3297.57 (0.19)
C7—N3—C8—O81111.62 (0.18)N2—C4—C3—C31162.68 (0.16)
C81—N3—C8—O8157.07 (0.20)O41—C4—C3—C3122.22 (0.23)
C7—N3—C8—N471.23 (0.19)N3—C81—C86—C85174.82 (0.15)
C81—N3—C8—N4120.07 (0.15)N3—C81—C82—C83172.32 (0.13)
C7—N3—C81—C86163.01 (0.14)C82—C81—C86—C8558.48 (0.19)
C7—N3—C81—C8271.16 (0.17)C86—C81—C82—C8360.52 (0.18)
C1—O1—C2—O211.40 (0.24)O71—C7—C6—C529.68 (0.24)
C2—O1—C1—C11179.82 (0.16)N3—C7—C6—C5155.59 (0.15)
C2—O1—C1—C1261.68 (0.20)N4—C91—C92—C93178.71 (0.18)
C2—O1—C1—C1362.25 (0.23)N4—C91—C96—C95179.24 (0.16)
C1—O1—C2—N1179.30 (0.13)C96—C91—C92—C9356.38 (0.23)
C3—N1—C2—O1169.11 (0.13)C92—C91—C96—C9555.96 (0.22)
C3—N1—C2—O2111.59 (0.25)C81—C82—C83—C8458.33 (0.20)
C2—N1—C3—C32174.49 (0.16)N2—C5—C6—C769.16 (0.20)
C2—N1—C3—C3164.68 (0.21)C81—C86—C85—C8454.81 (0.23)
C2—N1—C3—C458.69 (0.19)C82—C83—C84—C8555.36 (0.24)
C91—N4—C8—O8110.31 (0.25)C91—C96—C95—C9455.30 (0.25)
C91—N4—C8—N3172.65 (0.13)C91—C92—C93—C9456.57 (0.28)
C8—N4—C91—C96155.53 (0.15)C83—C84—C85—C8653.72 (0.26)
C8—N4—C91—C9281.44 (0.19)C96—C95—C94—C9354.99 (0.29)
C5—N2—C4—O412.15 (0.25)C95—C94—C93—C9255.97 (0.30)
Symmetry codes: (i) x+2, y, z+1; (ii) x+1, y, z; (iii) x+2, y, z; (iv) x1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N4—HN4···O210.90 (2)2.07 (2)2.964 (2)173.39 (1.94)
N1—HN1···O81v0.87 (2)2.20 (2)3.036 (2)161.05 (2.08)
N2—HN2···O71iii0.88 (2)2.17 (2)2.906 (2)141.54 (1.83)
Symmetry codes: (iii) x+2, y, z; (v) x+1, y, z.
 

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