Information card for entry 1547934

Structure parameters

• Common name: 71452-12
• Chemical name: gene836
• Formula: C20 H19 Cl O S
• Calculated formula: C20 H19 Cl O S
• SMILES: Clc1ccc([C@](O)([C@@H](CC)c2ccsc2)c2ccccc2)cc1
• Title of publication: Synthesis of Highly Stereodefined Tetrasubstituted Acyclic All-Carbon Olefins via a Syn-Elimination Approach.
• Authors of publication: Lim, Ngiap-Kie; Weiss, Patrick; Li, Beryl X.; McCulley, Christina H.; Hare, Stephanie R.; Bensema, Bronwyn L.; Palazzo, Teresa A.; Tantillo, Dean J.; Zhang, Haiming; Gosselin, Francis
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6212 - 6215
• a: 5.737 ± 0.0003 Å
• b: 15.6229 ± 0.0007 Å
• c: 18.8695 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1691.25 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No