Information card for entry 7118026

Structure parameters

• Formula: C21 H14 Cl2 O S2
• Calculated formula: C21 H14 Cl2 O S2
• SMILES: S([C@]1(Sc2ccccc2)Cc2c(ccc(Cl)c2)C1=O)c1ccc(Cl)cc1
• 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: 6.8482 ± 0.0004 Å
• b: 7.9264 ± 0.0004 Å
• c: 8.7986 ± 0.0005 Å
• α: 92.069 ± 0.002°
• β: 99.774 ± 0.002°
• γ: 96.704 ± 0.002°
• Cell volume: 466.69 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No