Information card for entry 4130246

Structure parameters

• Formula: C21 H20 N2 O6
• Calculated formula: C21 H20 N2 O6
• SMILES: O(C[C@]1(CC=C[C@@H](C1)C)c1ccccc1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Rhodium-Catalyzed Enantioselective Cycloisomerization to Cyclohexenes Bearing Quaternary Carbon Centers.
• Authors of publication: Park, Jung-Woo; Chen, Zhiwei; Dong, Vy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3310 - 3313
• a: 5.8695 ± 0.0003 Å
• b: 9.7673 ± 0.0005 Å
• c: 33.518 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1921.56 ± 0.17 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No