Information card for entry 4120622

Structure parameters

• Formula: C21 H22 O3
• Calculated formula: C21 H22 O3
• SMILES: [C@@]12(CCC[C@H]1c1ccccc1[C@]2(C)C(=O)OCc1ccccc1)O.[C@]12(CCC[C@@H]1c1ccccc1[C@@]2(C)C(=O)OCc1ccccc1)O
• Title of publication: Formal Carbene Insertion into C-C Bond: Rh(I)-Catalyzed Reaction of Benzocyclobutenols with Diazoesters.
• Authors of publication: Xia, Ying; Liu, Zhenxing; Liu, Zhen; Ge, Rui; Ye, Fei; Hossain, Mohammad; Zhang, Yan; Wang, Jianbo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3013
• a: 11.7262 ± 0.0005 Å
• b: 10.4463 ± 0.0004 Å
• c: 14.7106 ± 0.0007 Å
• α: 90°
• β: 106.804 ± 0.005°
• γ: 90°
• Cell volume: 1725.04 ± 0.14 ų
• Cell temperature: 289.94 ± 0.1 K
• Ambient diffraction temperature: 289.94 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No