Information card for entry 7212350

Structure parameters

• Common name: 2-Ethoxycarbonyl-3-(4-chlorophenyl)-4,5-dihydro-7,8-dimethoxy- 1,4-benzothiazepine
• Chemical name: 2-Ethoxycarbonyl-3-(4-chlorophenyl)- 4,5-dihydro-7,8-dimethoxy-1,4-benzothiazepine
• Formula: C20 H20 Cl N O4 S
• Calculated formula: C20 H20 Cl N O4 S
• SMILES: Clc1ccc(C2=C(Sc3cc(OC)c(OC)cc3CN2)C(=O)OCC)cc1
• 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: 15.2508 ± 0.0004 Å
• b: 9.1719 ± 0.0003 Å
• c: 14.8923 ± 0.0004 Å
• α: 90°
• β: 115.92 ± 0.002°
• γ: 90°
• Cell volume: 1873.57 ± 0.1 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• 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: 0.1311
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.2473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No