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Information card for entry 4105158
Preview
Coordinates | 4105158.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H21 Br O2 |
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Calculated formula | C18 H21 Br O2 |
SMILES | Brc1ccc(cc1)[C@H]1C[C@]2(C(=O)C1)CC(C)(CC(=O)C2)C |
Title of publication | Organocatalytic Asymmetric Vinylogous α-Ketol Rearrangement: Enantioselective Construction of Chiral All-Carbon Quaternary Stereocenters in Spirocyclic Diketones via Semipinacol-Type 1,2-Carbon Migration |
Authors of publication | En Zhang; Chun-An Fan; Yong-Qiang Tu; Fu-Min Zhang; Yan-Lin Song |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 14626 - 14627 |
a | 11.662 ± 0.006 Å |
b | 6.404 ± 0.003 Å |
c | 21.73 ± 0.01 Å |
α | 90° |
β | 97.407 ± 0.008° |
γ | 90° |
Cell volume | 1609.3 ± 1.3 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1107 |
Residual factor for significantly intense reflections | 0.0483 |
Weighted residual factors for significantly intense reflections | 0.0922 |
Weighted residual factors for all reflections included in the refinement | 0.1102 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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