Information card for entry 1547920

Structure parameters

• Common name: 68869-182
• Chemical name: gene945
• Formula: C20 H17 Cl S
• Calculated formula: C20 H17 Cl S
• SMILES: C(=C(CC)\c1ccsc1)(c1ccccc1)\c1ccc(cc1)Cl
• 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: 8.5228 ± 0.0003 Å
• b: 12.1509 ± 0.0004 Å
• c: 17.005 ± 0.0006 Å
• α: 72.107 ± 0.001°
• β: 89.784 ± 0.001°
• γ: 82.281 ± 0.001°
• Cell volume: 1659.36 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No