Information card for entry 2232189

Structure parameters

• Chemical name: 3-[(<i>Z</i>)-Benzylidene]-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one
• Formula: C16 H13 N O S
• Calculated formula: C16 H13 N O S
• SMILES: O=C1Nc2ccccc2SC/C1=C/c1ccccc1
• Title of publication: 3-[(<i>Z</i>)-Benzylidene]-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one
• Authors of publication: Sabari, V.; Jagadeesan, G.; Selvakumar, Raman; Bakthadoss, Mannickam; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3061
• a: 10.7711 ± 0.0009 Å
• b: 7.8736 ± 0.0007 Å
• c: 31.61 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2680.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes