Information card for entry 4102259

Structure parameters

• Formula: C21 H23 N O
• Calculated formula: C21 H23 N O
• SMILES: O=C1N2[C@@H](CC1)[C@@H]1CCc3c4ccccc4ccc3[C@]1(CC2)C
• Title of publication: Enantioselective Thiourea-Catalyzed Cationic Polycyclizations
• Authors of publication: Robert R. Knowles; Song Lin; Eric N. Jacobsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5030 - 5032
• a: 6.9387 ± 0.0014 Å
• b: 14.503 ± 0.003 Å
• c: 15.6 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No