Information card for entry 4110430

Structure parameters

• Formula: C31 H29 N
• Calculated formula: C31 H29 N
• SMILES: N1([C@H](CC[C@@H]1c1ccccc1)[C@H]1CCc2ccccc12)c1ccc(cc1)c1ccccc1.N1([C@@H](CC[C@H]1c1ccccc1)[C@@H]1CCc2ccccc12)c1ccc(cc1)c1ccccc1
• Title of publication: Intramolecular Pd-Catalyzed Carboetherification and Carboamination. Influence of Catalyst Structure on Reaction Mechanism and Product Stereochemistry
• Authors of publication: Josephine S. Nakhla; Jeff W. Kampf; John P. Wolfe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 2893 - 2901
• a: 10.268 ± 0.003 Å
• b: 10.634 ± 0.003 Å
• c: 12.104 ± 0.003 Å
• α: 109.298 ± 0.004°
• β: 90.865 ± 0.004°
• γ: 112.971 ± 0.004°
• Cell volume: 1132.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No