Information card for entry 2225932

Structure parameters

• Chemical name: 8-(2-Chlorophenyl)-1-(4-chlorophenyl)-4-[(<i>E</i>)-(2- chlorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro- 1,2,4-oxadiazolo[5,4-<i>d</i>]pyrido[3,4-<i>c</i>][1,5]benzothiazepine
• Formula: C33 H26 Cl3 N3 O S
• Calculated formula: C33 H26 Cl3 N3 O S
• SMILES: Clc1ccc(C2=NO[C@]34C(=C\c5ccccc5Cl)\CN(C[C@H]3[C@@H](Sc3ccccc3N24)c2ccccc2Cl)C)cc1.Clc1ccc(C2=NO[C@@]34C(=C\c5ccccc5Cl)\CN(C[C@@H]3[C@H](Sc3ccccc3N24)c2ccccc2Cl)C)cc1
• Title of publication: 8-(2-Chlorophenyl)-1-(4-chlorophenyl)-4-[(<i>E</i>)-(2-chlorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro-1,2,4-oxadiazolo[5,4-<i>d</i>]pyrido[3,4-<i>c</i>][1,5]benzothiazepine
• Authors of publication: Swamy, V. Rajni; Periathai, R. Sudha; Rajagopal, K.; Krishnakumar, R. V.; Srinivasan, N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1119
• a: 11.015 ± 0.003 Å
• b: 11.758 ± 0.004 Å
• c: 11.988 ± 0.004 Å
• α: 78.87 ± 0.02°
• β: 86.89 ± 0.03°
• γ: 78.29 ± 0.02°
• Cell volume: 1491.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes