Information card for entry 1547925

Structure parameters

• Common name: 60473-70
• Chemical name: gene596
• Formula: C21 H21 N O
• Calculated formula: C21 H21 N O
• SMILES: [C@]([C@@H](CC)c1ccccc1)(c1ccncc1)(c1ccccc1)O.[C@@]([C@H](CC)c1ccccc1)(c1ccncc1)(c1ccccc1)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: 6.1157 ± 0.0005 Å
• b: 7.6877 ± 0.0007 Å
• c: 35.725 ± 0.003 Å
• α: 88.193 ± 0.009°
• β: 85.251 ± 0.006°
• γ: 82.371 ± 0.005°
• Cell volume: 1658.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2116
• Residual factor for significantly intense reflections: 0.1609
• Weighted residual factors for significantly intense reflections: 0.3742
• Weighted residual factors for all reflections included in the refinement: 0.4076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No