Information card for entry 4102235

Structure parameters

• Formula: C17 H19 N O
• Calculated formula: C17 H19 N O
• SMILES: [C@@H]1(CCC[C@]2(c3cc(ccc3CC[C@H]12)C#N)C)C=O
• 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: 7.7406 ± 0.0006 Å
• b: 25.5147 ± 0.0018 Å
• c: 14.5225 ± 0.0011 Å
• α: 90°
• β: 91.63 ± 0.003°
• γ: 90°
• Cell volume: 2867 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No