Information card for entry 1547935

Structure parameters

• Common name: 68869-138
• Chemical name: gene802
• Formula: C23 H21 Cl O
• Calculated formula: C23 H21 Cl O
• SMILES: [C@]([C@@H](CC=C)c1ccccc1)(c1ccccc1)(c1ccc(cc1)Cl)O.[C@@]([C@H](CC=C)c1ccccc1)(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: 5.8455 ± 0.0003 Å
• b: 16.6918 ± 0.0007 Å
• c: 37.3464 ± 0.0016 Å
• α: 90°
• β: 90.567 ± 0.003°
• γ: 90°
• Cell volume: 3643.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No