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Information card for entry 1518142
Preview
| Coordinates | 1518142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 N2 O4 |
|---|---|
| Calculated formula | C13 H10 N2 O4 |
| SMILES | O=C1N(C(=O)c2c1cccc2)C1C(=O)NC(=O)CC1 |
| Title of publication | Self-disproportionation of enantiomers of thalidomide and its fluorinated analogue via gravity-driven achiral chromatography: mechanistic rationale and implications |
| Authors of publication | Maeno, Mayaka; Tokunaga, Etsuko; Yamamoto, Takeshi; Suzuki, Toshiya; Ogino, Yoshiyuki; Ito, Emi; Shiro, Motoo; Asahi, Toru; Shibata, Norio |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 1043 |
| a | 8.3156 ± 0.0003 Å |
| b | 9.9732 ± 0.0004 Å |
| c | 14.574 ± 0.0005 Å |
| α | 90° |
| β | 102.762 ± 0.002° |
| γ | 90° |
| Cell volume | 1178.81 ± 0.08 Å3 |
| Cell temperature | 93.1 K |
| Ambient diffraction temperature | 93.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518142.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1518142.cif |
| 133096 | 2015-03-06 | cif/ Updating files of 1518142, 1518143, 1518144, 1518145, 1518146, 1518147 Original log message: Adding full bibliography for 1518142--1518147.cif. |
1518142.cif |
| 126068 | 2014-10-31 | cif/ Adding structures of 1518142, 1518143, 1518144, 1518145, 1518146, 1518147 via cif-deposit CGI script. |
1518142.cif |
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Users of the data should acknowledge the original authors of the
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