Information card for entry 7212348

Structure parameters

• Common name: 3-Ethoxycarbonyl-2-(4-methylphenyl)-1,5-dihydro-4,1- benzothiazepine
• Chemical name: 3-Ethoxycarbonyl-2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine
• Formula: C18 H16 Cl N O2 S
• Calculated formula: C18 H16 Cl N O2 S
• SMILES: C1SC(=C(Nc2ccccc12)c1ccc(cc1)Cl)C(=O)OCC
• Title of publication: Annular desmotropy of three pairs of seven-membered heterocycles confirmed by X-ray crystallography
• Authors of publication: Holczbauer, Tamás; Fábián, László; Csomós, Péter; Fodor, Lajos; Kálmán, Alajos
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1712
• a: 8.005 ± 0.004 Å
• b: 10.923 ± 0.003 Å
• c: 18.797 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1643.6 ± 1.1 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No