Information card for entry 2216127

Structure parameters

• Chemical name: 4-Benzylidene-2-methyl-11-phenyl-1,2,3,4,11,11a-hexahydropyrido[3,4-<i>c</i>][1,5]benzothiazepine
• Formula: C26 H24 N2 S
• Calculated formula: C26 H24 N2 S
• SMILES: c12ccccc1S[C@@H]([C@@H]1C(=N2)/C(=C/c2ccccc2)CN(C1)C)c1ccccc1.c12ccccc1S[C@H]([C@H]1C(=N2)/C(=C/c2ccccc2)CN(C1)C)c1ccccc1
• Title of publication: 4-Benzylidene-2-methyl-11-phenyl-1,2,3,4,11,11a-hexahydropyrido[3,4-<i>c</i>][1,5]benzothiazepine
• Authors of publication: S. Athimoolam; R. Ranjith Kumar; R. Sayee Kannan; B. Sridhar; S. Asath Bahadur
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4359 - o4360
• a: 11.7545 ± 0.0006 Å
• b: 15.5571 ± 0.0007 Å
• c: 12.1496 ± 0.0006 Å
• α: 90°
• β: 106.114 ± 0.001°
• γ: 90°
• Cell volume: 2134.46 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes