Information card for entry 1547929

Structure parameters

• Common name: 68869-158-8
• Chemical name: gene831
• Formula: C37 H38 N O4 P
• Calculated formula: C37 H38 N O4 P
• SMILES: [C@]([C@@H](CC)c1ccccc1)(c1ccccc1)(c1ccncc1)OP(=O)(Oc1c(cccc1C)C)Oc1c(cccc1C)C.[C@@]([C@H](CC)c1ccccc1)(c1ccccc1)(c1ccncc1)OP(=O)(Oc1c(cccc1C)C)Oc1c(cccc1C)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: 10.7335 ± 0.0005 Å
• b: 14.9683 ± 0.0007 Å
• c: 20.7298 ± 0.001 Å
• α: 90°
• β: 103.232 ± 0.001°
• γ: 90°
• Cell volume: 3242.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No