Information card for entry 7212347

Structure parameters

• Common name: (R*)-3-Ethoxycarbonyl-2-(4-chlorophenyl)-3,5-dihydro-4,1- benzothiazepine
• Chemical name: (R*)-3-Ethoxycarbonyl-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine
• Formula: C19 H19 N O2 S
• Calculated formula: C19 H19 N O2 S
• 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: 12.955 ± 0.0004 Å
• b: 7.1696 ± 0.0002 Å
• c: 18.6157 ± 0.0008 Å
• α: 90°
• β: 109.082 ± 0.002°
• γ: 90°
• Cell volume: 1634.06 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No