Information card for entry 2210557

Structure parameters

• Chemical name: 2a-(4-Chlorophenyl)-2-(2,5-dioxo-3-pyrazolin-1-yl)-4-phenyl- 2,2a,3,4-tetrahydro-1H-azeto[2,1-d][1,5]benzothiazepin-1-one
• Formula: C27 H19 Cl N2 O3 S
• Calculated formula: C27 H19 Cl N2 O3 S
• SMILES: Clc1ccc([C@]23N(c4ccccc4S[C@@H](c4ccccc4)C2)C(=O)[C@H]3N2C(=O)C=CC2=O)cc1.Clc1ccc([C@@]23N(c4ccccc4S[C@H](c4ccccc4)C2)C(=O)[C@@H]3N2C(=O)C=CC2=O)cc1
• Title of publication: 2a-(4-Chlorophenyl)-2-(2,5-dioxo-3-pyrazolin-1-yl)-4-phenyl-2,2a,3,4-tetrahydro-1<i>H</i>-azeto[2,1-<i>d</i>][1,5]benzothiazepin-1-one
• Authors of publication: Ping Zhang; Cai-Yun Du; Yuan Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4249 - o4250
• a: 12.3034 ± 0.0012 Å
• b: 16.6438 ± 0.0016 Å
• c: 12.2606 ± 0.0012 Å
• α: 90°
• β: 110.041 ± 0.001°
• γ: 90°
• Cell volume: 2358.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes