Information card for entry 4118197

Structure parameters

• Formula: C15 H17 Cl O
• Calculated formula: C15 H17 Cl O
• SMILES: Clc1ccc([C@@H]2[C@@]3(C(=O)CCC[C@H]3C)C2)cc1
• 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: 6.231 ± 0.002 Å
• b: 7.756 ± 0.003 Å
• c: 26.639 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1287.4 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No