Information card for entry 1547911

Structure parameters

• Common name: 68869-124-27
• Chemical name: gene685
• Formula: C22 H19 I
• Calculated formula: C22 H19 I
• SMILES: C(=C(CC)\c1ccccc1)(c1ccccc1)\c1ccc(cc1)I
• 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: 5.7244 ± 0.0003 Å
• b: 14.8287 ± 0.0007 Å
• c: 21.3598 ± 0.0011 Å
• α: 90°
• β: 97.293 ± 0.002°
• γ: 90°
• Cell volume: 1798.47 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No