Information card for entry 1543166

Structure parameters

• Common name: (±)-3-<i>tert</i>-Butyl-4-(4-chlorophenyl)-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>e</i>][1,4]thiazepin-7(4<i>H</i>,6<i>H</i>,8<i>H</i>)-one
• Formula: C22 H22 Cl N3 O S
• Calculated formula: C22 H22 Cl N3 O S
• SMILES: S1CC(=O)Nc2n(nc(c2C1c1ccc(Cl)cc1)C(C)(C)C)c1ccccc1
• Title of publication: 3-<i>tert</i>-Butyl-4-(4-chlorophenyl)-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>e</i>][1,4]thiazepin-7(4<i>H</i>,6<i>H</i>,8<i>H</i>)-one
• Authors of publication: Moreno-Fuquen, Rodolfo; Castillo, Juan C.; Abonia, Rodrigo; Tenorio, Juan C.; Ellena, Javier
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160608
• a: 9.7478 ± 0.0003 Å
• b: 25.2229 ± 0.0008 Å
• c: 8.6354 ± 0.0002 Å
• α: 90°
• β: 101.733 ± 0.002°
• γ: 90°
• Cell volume: 2078.8 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.108
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes