Information card for entry 7212345

Structure parameters

• Common name: (R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine
• Chemical name: (R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine
• Formula: C18 H17 N O2 S
• Calculated formula: C18 H17 N O2 S
• SMILES: N1=C(C(SCc2ccccc12)C(=O)OCC)c1ccccc1
• 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: 8.5761 ± 0.0011 Å
• b: 9.754 ± 0.0011 Å
• c: 10.788 ± 0.0014 Å
• α: 65.345 ± 0.003°
• β: 73.471 ± 0.003°
• γ: 72.509 ± 0.003°
• Cell volume: 768.95 ± 0.17 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.56089 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No