Information card for entry 7054305

Structure parameters

• Formula: C20 H17 Cl O S2
• Calculated formula: C20 H17 Cl O S2
• SMILES: S(=O)([C@H](Sc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1
• Title of publication: Generation of a highly enantioenriched α-phenylthio-substituted Grignard-reagent
• Authors of publication: Nell, Peter G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 1999
• Journal volume: 23
• Journal issue: 10
• Pages of publication: 973
• a: 9.2506 ± 0.0005 Å
• b: 9.0398 ± 0.0006 Å
• c: 11.4008 ± 0.0009 Å
• α: 90°
• β: 111.656 ± 0.005°
• γ: 90°
• Cell volume: 886.08 ± 0.11 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No