Information card for entry 2017385

Structure parameters

• Common name: </i>rac</i>-5-formyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine
• Chemical name: </i>rac</i>-5-formyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine
• Formula: C13 H17 N O S
• Calculated formula: C13 H17 N O S
• SMILES: S1C(CC(N(c2c1cccc2)C=O)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: 9.6038 ± 0.0008 Å
• b: 9.9485 ± 0.0008 Å
• c: 13.6818 ± 0.0011 Å
• α: 90°
• β: 107.713 ± 0.002°
• γ: 90°
• Cell volume: 1245.23 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes