Information card for entry 2010936

Structure parameters

• Chemical name: Cyclohex-1-enecarbothioic acid benzyl-(4-methoxy-phenyl)-amide
• Formula: C21 H23 N O S
• Calculated formula: C21 H23 N O S
• SMILES: S=C(N(Cc1ccccc1)c1ccc(OC)cc1)C1=CCCCC1
• Title of publication: <i>N</i>-Benzyl-<i>N</i>-(4-methoxyphenyl)cyclohex-1-enecarbothioamide
• Authors of publication: Hosomi, Hiroyuki; Ohba, Shigeru; Aoyama, Hiromu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: e221 - e221
• a: 10.88 ± 0.002 Å
• b: 16.458 ± 0.002 Å
• c: 21.261 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3807.1 ± 0.9 ų
• Cell temperature: 248 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes