Information card for entry 1547938

Structure parameters

• Common name: 60473-10
• Chemical name: gene658
• Formula: C23 H23 Cl O2
• Calculated formula: C23 H23 Cl O2
• SMILES: [C@@]([C@H](CC)c1ccc(cc1)OC)(c1ccccc1)(c1ccc(cc1)Cl)O.[C@]([C@@H](CC)c1ccc(cc1)OC)(c1ccccc1)(c1ccc(cc1)Cl)O
• 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: 8.2234 ± 0.0005 Å
• b: 8.767 ± 0.0005 Å
• c: 13.8661 ± 0.0008 Å
• α: 91.431 ± 0.002°
• β: 95.956 ± 0.003°
• γ: 110.953 ± 0.003°
• Cell volume: 926.45 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No