Information card for entry 2017384

Structure parameters

• Common name: </i>rac</i>-5-diphenylacetyl-2,3,4,5-tetrahydro-2,2,4-trimethyl- 1,5-benzothiazepine
• Chemical name: </i>rac</i>-5-diphenylacetyl-2,3,4,5-tetrahydro-2,2,4-trimethyl- 1,5-benzothiazepine
• Formula: C26 H27 N O S
• Calculated formula: C26 H27 N O S
• SMILES: S1C(CC(N(c2c1cccc2)C(=O)C(c1ccccc1)c1ccccc1)C)(C)C
• Title of publication: <i>rac</i>-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine and <i>rac</i>-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• Authors of publication: Kanagasabapathy, Thanikasalam; Krishnaswamy, Panchanatheswaran; Ramasubbu, Jeyaraman
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o579 - o582
• a: 10.2731 ± 0.0002 Å
• b: 8.5637 ± 0.0002 Å
• c: 25.6968 ± 0.0006 Å
• α: 90°
• β: 93.218 ± 0.001°
• γ: 90°
• Cell volume: 2257.13 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.066
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1165
• 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