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The title compound, C16H21FN2O3S, was obtained from the reaction between sulfonyl azide, cyclo­hexa­none and morpholine. The bond lengths at the amidine N—C—N grouping are similar [1.326 (3) and 1.338 (3) Å], indicating significant conjugation. The cyclo­pentyl moiety displays disorder of one of the methyl­ene groups into two orientations with occupancy coefficients 0.75/0.25. No shortened inter­molecular contacts in the crystal are observed.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314616000134/hb4006sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2414314616000134/hb4006Isup2.hkl
Contains datablock I

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2414314616000134/hb4006Isup3.cml
Supplementary material

CCDC reference: 1445312

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in main residue
  • R factor = 0.046
  • wR factor = 0.137
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.953 Note
Alert level C PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C10 Check PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Note C16 H21 F N2 O3 S
Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 1 Report PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT300_ALERT_4_G Atom Site Occupancy of >C11 is Constrained at 0.75 Check PLAT300_ALERT_4_G Atom Site Occupancy of <C11A is Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of >H10A is Constrained at 0.75 Check PLAT300_ALERT_4_G Atom Site Occupancy of >H10B is Constrained at 0.75 Check PLAT300_ALERT_4_G Atom Site Occupancy of >H11A is Constrained at 0.75 Check PLAT300_ALERT_4_G Atom Site Occupancy of >H11B is Constrained at 0.75 Check PLAT300_ALERT_4_G Atom Site Occupancy of >H12A is Constrained at 0.75 Check PLAT300_ALERT_4_G Atom Site Occupancy of >H12B is Constrained at 0.75 Check PLAT300_ALERT_4_G Atom Site Occupancy of <H10C is Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of <H10D is Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of <H11C is Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of <H11D is Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of <H12C is Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of <H12D is Constrained at 0.25 Check PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 4 Note PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 70 Check H12A -C12 -H12D 1.555 1.555 1.555 27.30 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 71 Check H12B -C12 -H12C 1.555 1.555 1.555 26.80 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 79 Check C11 -C12 -C11A 1.555 1.555 1.555 28.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 106 Check H10A -C10 -H10C 1.555 1.555 1.555 29.80 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 109 Check H10B -C10 -H10D 1.555 1.555 1.555 30.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 112 Check C11A -C10 -C11 1.555 1.555 1.555 30.30 Deg. PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 6 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 24 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 21 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Experimental top

In a 10-ml tube with a stirring bar, 4-fluorobenzene-1-sulfonyl azide (1 mmol, 201 mg), cyclohexanone (2 mmol, 206 ml), morpholine (2 mmol, 173 ml) and 2 ml me thanol were added successively; the mixture was then stirred at room temperature. After cooling down, the volatiles were removed under reduced pressure (Fig. 2)).. To the residue was added 5% water solution of CH3COOH and mixture was stirred over 2 h. The resulting precipitate was filtered off, washed with water, dried and recrystallized from water.

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 1.

Structure description top

The title compound is illustrated in Fig. 1. For background to sulfonamides, see: Xu et al. (2008); Xie et al. (2015).

Computing details top

Data collection: CrysAlis PRO (Agilent, 2013); cell refinement: CrysAlis PRO (Agilent, 2013); data reduction: CrysAlis PRO (Agilent, 2013); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL (Sheldrick, 2008); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Figures top
[Figure 1] Fig. 1. Please provide caption, including probability level.
[Figure 2] Fig. 2. Reaction scheme.
(E)-N-[Cyclopentyl(morpholin-4-yl)methylidene]-4-fluorobenzenesulfonamide top
Crystal data top
C16H21FN2O3SF(000) = 720
Mr = 340.41Dx = 1.409 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.7107 Å
a = 11.5613 (7) ÅCell parameters from 1405 reflections
b = 16.4245 (13) Åθ = 2.8–27.0°
c = 8.8730 (6) ŵ = 0.23 mm1
β = 107.768 (6)°T = 295 K
V = 1604.5 (2) Å3Plank, colourless
Z = 40.25 × 0.17 × 0.03 mm
Data collection top
Agilent Xcalibur, Eos
diffractometer
3391 independent reflections
Radiation source: Enhance (Mo) X-ray Source2323 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
Detector resolution: 15.9555 pixels mm-1θmax = 27.1°, θmin = 2.2°
ω scansh = 914
Absorption correction: multi-scan
(CrysAlis PRO; Agilent, 2013)
k = 2118
Tmin = 0.939, Tmax = 1.000l = 1011
6974 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.075P)2 + 0.010P]
where P = (Fo2 + 2Fc2)/3
3391 reflections(Δ/σ)max < 0.001
221 parametersΔρmax = 0.29 e Å3
6 restraintsΔρmin = 0.38 e Å3
Crystal data top
C16H21FN2O3SV = 1604.5 (2) Å3
Mr = 340.41Z = 4
Monoclinic, P21/cMo Kα radiation
a = 11.5613 (7) ŵ = 0.23 mm1
b = 16.4245 (13) ÅT = 295 K
c = 8.8730 (6) Å0.25 × 0.17 × 0.03 mm
β = 107.768 (6)°
Data collection top
Agilent Xcalibur, Eos
diffractometer
3391 independent reflections
Absorption correction: multi-scan
(CrysAlis PRO; Agilent, 2013)
2323 reflections with I > 2σ(I)
Tmin = 0.939, Tmax = 1.000Rint = 0.029
6974 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0466 restraints
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 1.01Δρmax = 0.29 e Å3
3391 reflectionsΔρmin = 0.38 e Å3
221 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

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*/UeqOcc. (<1)
S10.26452 (5)0.09127 (4)0.07277 (6)0.04217 (19)
N20.45896 (15)0.09749 (12)0.20031 (19)0.0369 (4)
N10.37106 (15)0.10138 (13)0.0054 (2)0.0413 (5)
C10.14033 (18)0.14851 (14)0.0468 (2)0.0347 (5)
C70.36523 (18)0.07661 (14)0.1498 (2)0.0352 (5)
O10.22350 (16)0.00860 (11)0.07573 (19)0.0568 (5)
C80.26032 (19)0.02854 (15)0.2575 (2)0.0381 (5)
O30.60684 (14)0.19090 (11)0.33829 (19)0.0528 (5)
F80.14638 (14)0.28150 (12)0.3150 (2)0.0788 (5)
C20.1600 (2)0.22178 (15)0.1115 (3)0.0444 (6)
H20.23880.24060.09460.053*
O20.30637 (15)0.13122 (13)0.22357 (18)0.0605 (5)
C130.4793 (2)0.07269 (15)0.3481 (2)0.0419 (6)
H13A0.40780.04500.41480.050*
H13B0.54720.03510.32590.050*
C30.0632 (2)0.26682 (16)0.2006 (3)0.0523 (6)
H30.07540.31650.24370.063*
C40.0514 (2)0.23724 (17)0.2248 (3)0.0498 (6)
C160.56120 (19)0.14650 (16)0.1027 (3)0.0437 (6)
H16A0.63360.11300.06750.052*
H16B0.54250.16650.00990.052*
C140.5058 (2)0.14643 (17)0.4328 (3)0.0489 (6)
H14A0.52160.12930.52920.059*
H14B0.43500.18150.46210.059*
C50.0748 (2)0.16534 (17)0.1626 (3)0.0503 (6)
H50.15410.14720.18010.060*
C90.1918 (2)0.06850 (17)0.4184 (3)0.0490 (6)
H9A0.11770.09460.41350.059*
H9B0.24240.10880.44770.059*
C60.0229 (2)0.12052 (15)0.0730 (3)0.0446 (6)
H60.00970.07110.02980.053*
C120.2895 (2)0.05923 (15)0.2949 (3)0.0490 (6)
H12A0.36800.06220.31310.059*0.75
H12B0.28900.09600.20960.059*0.75
H12C0.25120.09830.24340.059*0.25
H12D0.37650.06870.26070.059*0.25
C150.5838 (2)0.21732 (16)0.1983 (3)0.0509 (6)
H15A0.51350.25290.22600.061*
H15B0.65280.24840.13460.061*
C110.1861 (5)0.0793 (3)0.4464 (5)0.0564 (12)0.75
H11A0.21040.12170.50660.068*0.75
H11B0.11410.09700.42130.068*0.75
C100.1633 (3)0.0017 (2)0.5361 (3)0.0769 (10)
H10A0.07910.00110.60130.092*0.75
H10B0.21430.00160.60470.092*0.75
H10C0.07910.01790.55740.092*0.25
H10D0.17490.01570.63500.092*0.25
H80.2026 (19)0.0260 (13)0.203 (2)0.032 (5)*
C11A0.2368 (14)0.0656 (11)0.477 (2)0.067 (4)0.25
H11C0.30270.06690.52320.081*0.25
H11D0.19120.11590.50470.081*0.25
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0421 (3)0.0542 (4)0.0311 (3)0.0068 (3)0.0124 (2)0.0008 (2)
N20.0384 (9)0.0416 (12)0.0318 (10)0.0014 (8)0.0121 (7)0.0063 (8)
N10.0360 (9)0.0565 (14)0.0311 (10)0.0024 (9)0.0099 (7)0.0061 (8)
C10.0356 (11)0.0384 (13)0.0321 (11)0.0013 (9)0.0135 (8)0.0051 (9)
C70.0350 (11)0.0366 (13)0.0336 (12)0.0057 (9)0.0099 (8)0.0001 (8)
O10.0676 (11)0.0494 (12)0.0606 (11)0.0099 (9)0.0305 (9)0.0175 (8)
C80.0383 (12)0.0427 (14)0.0342 (12)0.0046 (10)0.0124 (9)0.0024 (9)
O30.0478 (9)0.0614 (12)0.0509 (10)0.0124 (8)0.0176 (7)0.0003 (8)
F80.0623 (10)0.0796 (14)0.0833 (11)0.0288 (9)0.0054 (8)0.0109 (9)
C20.0377 (12)0.0426 (15)0.0527 (14)0.0070 (11)0.0135 (10)0.0003 (11)
O20.0537 (10)0.0952 (16)0.0311 (9)0.0093 (10)0.0106 (7)0.0109 (9)
C130.0428 (12)0.0485 (15)0.0371 (13)0.0021 (10)0.0162 (9)0.0069 (10)
C30.0590 (15)0.0397 (15)0.0577 (15)0.0003 (12)0.0170 (11)0.0082 (11)
C40.0426 (13)0.0547 (17)0.0475 (14)0.0131 (12)0.0067 (10)0.0051 (11)
C160.0362 (11)0.0535 (16)0.0389 (12)0.0028 (11)0.0077 (9)0.0074 (10)
C140.0480 (13)0.0581 (18)0.0406 (13)0.0057 (12)0.0134 (10)0.0014 (11)
C50.0351 (12)0.0601 (19)0.0543 (15)0.0031 (11)0.0115 (10)0.0075 (12)
C90.0433 (13)0.0505 (16)0.0457 (14)0.0002 (11)0.0024 (10)0.0003 (11)
C60.0445 (12)0.0390 (14)0.0526 (14)0.0074 (11)0.0183 (10)0.0017 (10)
C120.0586 (15)0.0392 (15)0.0426 (14)0.0036 (12)0.0059 (10)0.0004 (10)
C150.0482 (13)0.0498 (17)0.0525 (15)0.0062 (12)0.0120 (11)0.0074 (12)
C110.072 (3)0.045 (2)0.041 (2)0.013 (2)0.0011 (19)0.0076 (16)
C100.097 (2)0.069 (2)0.0436 (16)0.0073 (19)0.0093 (14)0.0045 (13)
C11A0.070 (8)0.056 (7)0.066 (7)0.004 (6)0.007 (6)0.012 (6)
Geometric parameters (Å, º) top
S1—N11.5963 (19)C16—C151.509 (4)
S1—C11.772 (2)C14—H14A0.9700
S1—O11.4412 (19)C14—H14B0.9700
S1—O21.4352 (17)C5—H50.9300
N2—C71.338 (3)C5—C61.379 (3)
N2—C131.459 (3)C9—H9A0.9700
N2—C161.473 (3)C9—H9B0.9700
N1—C71.326 (3)C9—C101.523 (4)
C1—C21.382 (3)C6—H60.9300
C1—C61.385 (3)C12—H12A0.9700
C7—C81.517 (3)C12—H12B0.9700
C8—C91.551 (3)C12—H12C0.9700
C8—C121.540 (3)C12—H12D0.9700
C8—H80.94 (2)C12—C111.537 (5)
O3—C141.415 (3)C12—C11A1.545 (17)
O3—C151.416 (3)C15—H15A0.9700
F8—C41.356 (3)C15—H15B0.9700
C2—H20.9300C11—H11A0.9700
C2—C31.373 (3)C11—H11B0.9700
C13—H13A0.9700C11—C101.483 (5)
C13—H13B0.9700C10—H10A0.9700
C13—C141.505 (3)C10—H10B0.9700
C3—H30.9300C10—H10C0.9700
C3—C41.365 (3)C10—H10D0.9700
C4—C51.365 (4)C10—C11A1.353 (17)
C16—H16A0.9700C11A—H11C0.9700
C16—H16B0.9700C11A—H11D0.9700
N1—S1—C1106.04 (10)C5—C6—H6119.7
O1—S1—N1114.06 (11)C8—C12—H12A111.2
O1—S1—C1107.44 (10)C8—C12—H12B111.2
O2—S1—N1105.80 (10)C8—C12—H12C110.9
O2—S1—C1107.26 (11)C8—C12—H12D110.9
O2—S1—O1115.66 (12)C8—C12—C11A104.3 (7)
C7—N2—C13126.79 (18)H12A—C12—H12B109.1
C7—N2—C16121.98 (18)H12A—C12—H12C129.0
C13—N2—C16111.13 (17)H12A—C12—H12D27.3
C7—N1—S1124.71 (16)H12B—C12—H12C26.8
C2—C1—S1120.31 (16)H12B—C12—H12D84.7
C2—C1—C6119.8 (2)H12C—C12—H12D108.9
C6—C1—S1119.90 (18)C11—C12—C8103.1 (2)
N2—C7—C8119.76 (18)C11—C12—H12A111.2
N1—C7—N2115.94 (19)C11—C12—H12B111.2
N1—C7—C8124.3 (2)C11—C12—H12C85.7
C7—C8—C9116.42 (19)C11—C12—H12D134.0
C7—C8—C12115.96 (18)C11—C12—C11A28.2 (5)
C7—C8—H8105.0 (12)C11A—C12—H12A85.0
C9—C8—H8104.4 (12)C11A—C12—H12B132.7
C12—C8—C9106.34 (18)C11A—C12—H12C110.9
C12—C8—H8107.9 (14)C11A—C12—H12D110.9
C14—O3—C15109.61 (17)O3—C15—C16111.6 (2)
C1—C2—H2120.0O3—C15—H15A109.3
C3—C2—C1120.0 (2)O3—C15—H15B109.3
C3—C2—H2120.0C16—C15—H15A109.3
N2—C13—H13A109.7C16—C15—H15B109.3
N2—C13—H13B109.7H15A—C15—H15B108.0
N2—C13—C14109.7 (2)C12—C11—H11A110.9
H13A—C13—H13B108.2C12—C11—H11B110.9
C14—C13—H13A109.7H11A—C11—H11B108.9
C14—C13—H13B109.7C10—C11—C12104.4 (3)
C2—C3—H3120.6C10—C11—H11A110.9
C4—C3—C2118.7 (2)C10—C11—H11B110.9
C4—C3—H3120.6C9—C10—H10A110.0
F8—C4—C3118.3 (3)C9—C10—H10B110.0
F8—C4—C5118.5 (2)C9—C10—H10C109.7
C3—C4—C5123.2 (2)C9—C10—H10D109.7
N2—C16—H16A109.7C11—C10—C9108.5 (3)
N2—C16—H16B109.7C11—C10—H10A110.0
N2—C16—C15109.63 (18)C11—C10—H10B110.0
H16A—C16—H16B108.2C11—C10—H10C82.6
C15—C16—H16A109.7C11—C10—H10D133.4
C15—C16—H16B109.7H10A—C10—H10B108.4
O3—C14—C13112.12 (18)H10A—C10—H10C29.8
O3—C14—H14A109.2H10A—C10—H10D80.6
O3—C14—H14B109.2H10B—C10—H10C131.2
C13—C14—H14A109.2H10B—C10—H10D30.4
C13—C14—H14B109.2H10C—C10—H10D108.2
H14A—C14—H14B107.9C11A—C10—C9110.0 (7)
C4—C5—H5121.1C11A—C10—C1130.3 (7)
C4—C5—C6117.8 (2)C11A—C10—H10A131.7
C6—C5—H5121.1C11A—C10—H10B81.7
C8—C9—H9A110.8C11A—C10—H10C109.7
C8—C9—H9B110.8C11A—C10—H10D109.7
H9A—C9—H9B108.9C12—C11A—H11C109.5
C10—C9—C8104.7 (2)C12—C11A—H11D109.5
C10—C9—H9A110.8C10—C11A—C12110.7 (11)
C10—C9—H9B110.8C10—C11A—H11C109.5
C1—C6—H6119.7C10—C11A—H11D109.5
C5—C6—C1120.6 (2)H11C—C11A—H11D108.1
S1—N1—C7—N2173.72 (17)C2—C1—C6—C50.3 (3)
S1—N1—C7—C85.4 (3)C2—C3—C4—F8179.0 (2)
S1—C1—C2—C3178.33 (18)C2—C3—C4—C51.0 (4)
S1—C1—C6—C5178.44 (17)O2—S1—N1—C7176.12 (19)
N2—C7—C8—C959.1 (3)O2—S1—C1—C275.1 (2)
N2—C7—C8—C1267.2 (3)O2—S1—C1—C6103.6 (2)
N2—C13—C14—O357.2 (3)C13—N2—C7—N1174.8 (2)
N2—C16—C15—O357.1 (2)C13—N2—C7—C86.0 (3)
N1—S1—C1—C237.6 (2)C13—N2—C16—C1554.2 (2)
N1—S1—C1—C6143.67 (18)C3—C4—C5—C60.9 (4)
N1—C7—C8—C9120.0 (2)C4—C5—C6—C10.5 (4)
N1—C7—C8—C12113.8 (2)C16—N2—C7—N11.2 (3)
C1—S1—N1—C762.4 (2)C16—N2—C7—C8177.91 (19)
C1—C2—C3—C40.7 (4)C16—N2—C13—C1454.0 (2)
C7—N2—C13—C14129.6 (2)C14—O3—C15—C1659.7 (2)
C7—N2—C16—C15129.2 (2)C9—C8—C12—C1128.7 (3)
C7—C8—C9—C10141.5 (2)C9—C8—C12—C11A0.3 (7)
C7—C8—C12—C11159.9 (3)C9—C10—C11A—C1220.5 (12)
C7—C8—C12—C11A130.8 (7)C6—C1—C2—C30.4 (4)
O1—S1—N1—C755.6 (2)C12—C8—C9—C1010.5 (3)
O1—S1—C1—C2159.96 (18)C12—C11—C10—C930.9 (4)
O1—S1—C1—C621.3 (2)C12—C11—C10—C11A67.4 (15)
C8—C9—C10—C1112.6 (4)C15—O3—C14—C1359.8 (3)
C8—C9—C10—C11A19.4 (8)C11—C12—C11A—C1078.1 (15)
C8—C12—C11—C1036.4 (4)C11—C10—C11A—C1272.0 (15)
C8—C12—C11A—C1012.9 (12)C11A—C12—C11—C1059.6 (15)
F8—C4—C5—C6179.1 (2)

Experimental details

Crystal data
Chemical formulaC16H21FN2O3S
Mr340.41
Crystal system, space groupMonoclinic, P21/c
Temperature (K)295
a, b, c (Å)11.5613 (7), 16.4245 (13), 8.8730 (6)
β (°) 107.768 (6)
V3)1604.5 (2)
Z4
Radiation typeMo Kα
µ (mm1)0.23
Crystal size (mm)0.25 × 0.17 × 0.03
Data collection
DiffractometerAgilent Xcalibur, Eos
Absorption correctionMulti-scan
(CrysAlis PRO; Agilent, 2013)
Tmin, Tmax0.939, 1.000
No. of measured, independent and
observed [I > 2σ(I)] reflections
6974, 3391, 2323
Rint0.029
(sin θ/λ)max1)0.641
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.046, 0.137, 1.01
No. of reflections3391
No. of parameters221
No. of restraints6
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.29, 0.38

Computer programs: CrysAlis PRO (Agilent, 2013), SHELXS (Sheldrick, 2008), SHELXL (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009).

 

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