Information card for entry 1547931

Structure parameters

• Common name: 68869-155
• Chemical name: gene835
• Formula: C27 H28 O2
• Calculated formula: C27 H28 O2
• SMILES: C(=C(\CC)c1ccccc1)(\c1ccccc1)c1ccc(cc1)C(=O)OC(C)(C)C
• 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: 14.358 ± 0.003 Å
• b: 9.3991 ± 0.0017 Å
• c: 16.714 ± 0.003 Å
• α: 90°
• β: 104.03 ± 0.006°
• γ: 90°
• Cell volume: 2188.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No