Information card for entry 7118025

Structure parameters

• Formula: C21 H16 Cl N O2 S2
• Calculated formula: C21 H16 Cl N O2 S2
• SMILES: S(c1ccccc1)[C@@]1(Sc2ccc(Cl)cc2)C(=O)Nc2cc(OC)ccc12
• Title of publication: Catalytic asymmetric sulfenylation to structurally diverse dithioketals
• Authors of publication: Kui Liao; Feng Zhou; Jin-Sheng Yu; Wei-Ming Gao; Jian Zhou
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16255
• a: 8.7074 ± 0.0004 Å
• b: 12.6241 ± 0.0006 Å
• c: 18.0261 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1981.48 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No