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Information card for entry 1507679
Preview
| Coordinates | 1507679.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl 6-(5-bromo-1H-indol-3-yl)-5-formyl-4-(3-methoxyphenyl)-3-nitrohex-(2E)-enoate |
|---|---|
| Formula | C24 H23 Br N2 O6 |
| Calculated formula | C24 H23 Br N2 O6 |
| SMILES | c1(ccc2c(c1)c(c[nH]2)C[C@@H](C=O)[C@@H](c1cccc(c1)OC)/C(=C\C(=O)OCC)N(=O)=O)Br |
| Title of publication | Three-component organocascade kinetic resolution of racemic nitroallylic acetates via sequential iminium/enamine asymmetric catalysis. |
| Authors of publication | Roy, Suparna; Chen, Kwunmin |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2496 - 2499 |
| a | 9.3506 ± 0.0003 Å |
| b | 10.3827 ± 0.0004 Å |
| c | 23.164 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2248.86 ± 0.14 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.71 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507679.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507679.cif |
| 113493 | 2014-05-13 | cif/ Updating files of 1507679 Original log message: Adding full bibliography for 1507679.cif. |
1507679.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507679.cif |
| 59780 | 2012-06-13 | cif/ Adding structures of 1507679 via cif-deposit CGI script. |
1507679.cif |
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Users of the data should acknowledge the original authors of the
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