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Information card for entry 7112536
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Coordinates | 7112536.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H19 Br O3 |
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Calculated formula | C27 H19 Br O3 |
SMILES | Brc1ccc([C@H]2C3(C(=CC(=O)[C@@H]2C)c2ccccc2)C(=O)c2ccccc2C3=O)cc1 |
Title of publication | Discovery of 2-aminobuta-1,3-enynes in asymmetric organocascade catalysis: construction of drug-like spirocyclic cyclohexanes having five to six contiguous stereocenters. |
Authors of publication | Ramachary, Dhevalapally B.; Venkaiah, Chintalapudi; Krishna, Patoju Murali |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2012 |
Journal volume | 48 |
Journal issue | 16 |
Pages of publication | 2252 - 2254 |
a | 8.0571 ± 0.0002 Å |
b | 11.5261 ± 0.0002 Å |
c | 12.1322 ± 0.0002 Å |
α | 90° |
β | 99.462 ± 0.002° |
γ | 90° |
Cell volume | 1111.35 ± 0.04 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0712 |
Residual factor for significantly intense reflections | 0.0684 |
Weighted residual factors for significantly intense reflections | 0.1877 |
Weighted residual factors for all reflections included in the refinement | 0.1932 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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