Information card for entry 4110427

Structure parameters

• Formula: C32 H29 N O
• Calculated formula: C32 H29 N O
• SMILES: C(=Nc1ccc2[C@H](CCc2c1)[C@@H]1O[C@H](CC1)c1ccccc1)(c1ccccc1)c1ccccc1.C(=Nc1ccc2[C@@H](CCc2c1)[C@H]1O[C@@H](CC1)c1ccccc1)(c1ccccc1)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: 10.1043 ± 0.0015 Å
• b: 10.161 ± 0.0015 Å
• c: 12.5238 ± 0.0019 Å
• α: 83.163 ± 0.002°
• β: 69.461 ± 0.002°
• γ: 85.405 ± 0.002°
• Cell volume: 1194.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No