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Information card for entry 7118036
Preview
| Coordinates | 7118036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | diethyl 2-(chloro(phenyl)methyl)-2-(3,5-di-tert-butyl-4-hydroxyphenyl)malonate |
|---|---|
| Formula | C28 H37 Cl O5 |
| Calculated formula | C28 H37 Cl O5 |
| SMILES | C(C)(C)(C)c1c(c(cc(c1)C(C(=O)OCC)(C(=O)OCC)C(c1ccccc1)Cl)C(C)(C)C)O |
| Title of publication | Synthesis of spiro[2.5]octa-4,7-dien-6-one with consecutive quaternary centers via 1,6-conjugate addition induced dearomatization of para-quinone methides. |
| Authors of publication | Gai, Kuo; Fang, Xinxin; Li, Xuanyi; Xu, Jinyi; Wu, Xiaoming; Lin, Aijun; Yao, Hequan |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 87 |
| Pages of publication | 15831 - 15834 |
| a | 13.459 ± 0.004 Å |
| b | 10.509 ± 0.003 Å |
| c | 20.134 ± 0.006 Å |
| α | 90° |
| β | 105.46 ± 0.005° |
| γ | 90° |
| Cell volume | 2744.7 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0751 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7118036.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7118036.cif |
| 170143 | 2015-11-07 | cif/ Adding structures of 7118036 via cif-deposit CGI script. |
7118036.cif |
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Users of the data should acknowledge the original authors of the
structural data.