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Information card for entry 7112863
Preview
| Coordinates | 7112863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 Br N O3 |
|---|---|
| Calculated formula | C19 H18 Br N O3 |
| SMILES | Brc1ccc(cc1)[C@@H]([C@@]1(CCCC1=O)c1ccccc1)CN(=O)=O |
| Title of publication | Organocatalytic asymmetric Michael addition of alpha-aryl cyclopentanones to nitroolefins for construction of adjacent quaternary and tertiary stereocenters. |
| Authors of publication | Dong, Xiu-Qin; Teng, Huai-Long; Tong, Min-Chao; Huang, He; Tao, Hai-Yan; Wang, Chun-Jiang |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 36 |
| Pages of publication | 6840 - 6842 |
| a | 8.367 ± 0.004 Å |
| b | 13.132 ± 0.006 Å |
| c | 16.078 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1766.6 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180242 (current) | 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 7/11/28. |
7112863.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
7112863.cif |
| 112129 | 2014-04-29 | cif/ Adding structures of 7112863, 7112864 via cif-deposit CGI script. |
7112863.cif |
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Users of the data should acknowledge the original authors of the
structural data.