Information card for entry 2014063

Structure parameters

• Chemical name: rac-5-benzoyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine
• Formula: C19 H21 N O S
• Calculated formula: C19 H21 N O S
• SMILES: S1C(CC(N(c2ccccc12)C(=O)c1ccccc1)C)(C)C
• Title of publication: (<i>R</i>)-2,3,4,5-Tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine and <i>rac</i>-5-benzoyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine: chains built from N—H···S and C—H···π(arene) hydrogen bonds
• Authors of publication: Muthukumar, Manivannan; Thanikasalam, Kanagasabapathy; Mohamed, E. Mothi; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o346 - o349
• a: 16.1757 ± 0.0002 Å
• b: 12.5444 ± 0.0003 Å
• c: 8.2147 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1666.88 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes