Information card for entry 1503622

Structure parameters

• Formula: C17 H13 Cl O2 S
• Calculated formula: C17 H15 Cl O2 S
• SMILES: S1C[C@@H](O)[C@H]([C@@H]1c1cc(Cl)ccc1)C(=O)c1ccccc1
• Title of publication: Hydrogen-bond-mediated cascade reaction involving chalcones: facile synthesis of enantioenriched trisubstituted tetrahydrothiophenes.
• Authors of publication: Ling, Jun-Bing; Su, Yu; Zhu, Hai-Liang; Wang, Guan-Yu; Xu, Peng-Fei
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1090 - 1093
• a: 10.964 ± 0.004 Å
• b: 10.964 ± 0.004 Å
• c: 13.249 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1592.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No