Information card for entry 2014062

Structure parameters

• Chemical name: (R)-2,3,4,5-Tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine
• Formula: C12 H17 N S
• Calculated formula: C12 H17 N S
• SMILES: S1C(C[C@H](Nc2ccccc12)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: 7.2644 ± 0.0004 Å
• b: 7.8657 ± 0.0003 Å
• c: 10.1522 ± 0.0005 Å
• α: 90°
• β: 103.19 ± 0.002°
• γ: 90°
• Cell volume: 564.79 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes