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Information card for entry 7112536
Preview
| Coordinates | 7112536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H19 Br O3 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112536.cif |
| 180239 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112536.cif |
| 110808 | 2014-04-20 | cif/ Adding structures of 7112536, 7112537 via cif-deposit CGI script. |
7112536.cif |
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Users of the data should acknowledge the original authors of the
structural data.