Information card for entry 4102258

Structure parameters

• Formula: C18 H23 N O2
• Calculated formula: C18 H23 N O2
• SMILES: O=C1N2[C@@H](CC1)[C@@H]1CCc3ccc(OC)cc3[C@]1(CC2)C.O=C1N2[C@H](CC1)[C@H]1CCc3ccc(OC)cc3[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: 6.953 ± 0.003 Å
• b: 10.796 ± 0.005 Å
• c: 13.61 ± 0.006 Å
• α: 90.786 ± 0.008°
• β: 104.123 ± 0.007°
• γ: 98.754 ± 0.007°
• Cell volume: 977.8 ± 0.8 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: 0.0863
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No