Information card for entry 2228962

Structure parameters

• Chemical name: 3-(2-Methylbenzylidene)-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one
• Formula: C17 H15 N O S
• Calculated formula: C17 H15 N O S
• SMILES: c1cccc2c1SCC(=C\c1ccccc1C)/C(=O)N2
• Title of publication: 3-(2-Methylbenzylidene)-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one
• Authors of publication: Sridevi, D.; Bhaskaran, Sundari; Usha, G.; Murugan, G.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o243
• a: 19.1192 ± 0.0005 Å
• b: 13.0049 ± 0.0003 Å
• c: 14.8903 ± 0.0004 Å
• α: 90°
• β: 128.591 ± 0.001°
• γ: 90°
• Cell volume: 2893.84 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes