Information card for entry 4102234

Structure parameters

• Formula: C24 H24 Br N O2
• Calculated formula: C24 H24 Br N O2
• SMILES: c1(ccc(cc1)C(=O)OC[C@H]1CCC[C@]2(c3cc(ccc3CC[C@H]12)C#N)C)Br
• Title of publication: Enantioselective Polyene Cyclization via Organo-SOMO Catalysis
• Authors of publication: Sebastian Rendler; David W. C. MacMillan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5027 - 5029
• a: 8.5337 ± 0.0009 Å
• b: 10.3702 ± 0.0006 Å
• c: 13.3899 ± 0.0012 Å
• α: 69.135 ± 0.008°
• β: 82.489 ± 0.01°
• γ: 67.433 ± 0.008°
• Cell volume: 1022.44 ± 0.17 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No