Information card for entry 4118196

Structure parameters

• Formula: C21 H23 N O3
• Calculated formula: C21 H23 N O3
• SMILES: COc1ccc(cc1)N1C[C@@H](C)[C@@]2(C1=O)C[C@@H]2c1ccc(cc1)OC.COc1ccc(cc1)N1C[C@H](C)[C@]2(C1=O)C[C@H]2c1ccc(cc1)OC
• Title of publication: Rh-Catalyzed Intermolecular Reactions of Cyclic α-Diazocarbonyl Compounds with Selectivity over Tertiary C-H Bond Migration
• Authors of publication: Andrew DeAngelis; Olga Dmitrenko; Joseph M. Fox
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11035 - 11043
• a: 12.291 ± 0.007 Å
• b: 14.645 ± 0.008 Å
• c: 9.589 ± 0.006 Å
• α: 90°
• β: 97.98 ± 0.02°
• γ: 90°
• Cell volume: 1709.3 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.253
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No