Information card for entry 7212346

Structure parameters

• Common name: 3-Ethoxycarbonyl-2-(4-chlorophenyl)-1,5-dihydro-4,1- benzothiazepine
• Chemical name: 3-Ethoxycarbonyl-2-(4-chlorophenyl)-1,5-dihydro-4,1-benzothiazepine
• Formula: C19 H19 N O2 S
• Calculated formula: C19 H19 N O2 S
• SMILES: N1C(=C(SCc2ccccc12)C(=O)OCC)c1ccc(cc1)C
• 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: 7.7574 ± 0.0001 Å
• b: 11.3316 ± 0.0002 Å
• c: 17.9221 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1575.42 ± 0.04 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0275
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No