Information card for entry 2239869

Structure parameters

• Chemical name: <i>N</i>-(3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
• Formula: C22 H19 N O2 S
• Calculated formula: C22 H19 N O2 S
• SMILES: s1c2c(c(C(=O)c3ccccc3)c1NC(=O)c1ccccc1)CCCC2
• Title of publication: Crystal structure of <i>N</i>-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
• Authors of publication: Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H. S.; Yamuna, Thammarse S.; Byrappa, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o951 - o952
• a: 13.5223 ± 0.0004 Å
• b: 6.23222 ± 0.00015 Å
• c: 22.2941 ± 0.0006 Å
• α: 90°
• β: 106.15 ± 0.003°
• γ: 90°
• Cell volume: 1804.67 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes