Information card for entry 1547913

Structure parameters

• Common name: 68869-141
• Chemical name: gene837
• Formula: C22 H25 N O2
• Calculated formula: C22 H25 N O2
• SMILES: [C@@]([C@H](CC)c1ccccc1)(c1ccccc1)(c1ccncc1)O.CO.[C@]([C@@H](CC)c1ccccc1)(c1ccccc1)(c1ccncc1)O.CO
• 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: 6.1271 ± 0.0003 Å
• b: 16.148 ± 0.0008 Å
• c: 18.8563 ± 0.0009 Å
• α: 90.872 ± 0.002°
• β: 97.1 ± 0.002°
• γ: 98.775 ± 0.002°
• Cell volume: 1828.57 ± 0.15 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: 0.0347
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No