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Information card for entry 2242409
Preview
| Coordinates | 2242409.cif |
|---|---|
| Structure factors | 2242409.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Oxopyrrolidin-3-yl 4-(2-phenyldiazen-1-yl)benzoate |
|---|---|
| Formula | C17 H15 N3 O3 |
| Calculated formula | C17 H15 N3 O3 |
| SMILES | N(=N/c1ccccc1)\c1ccc(C(=O)O[C@@H]2C(=O)NCC2)cc1 |
| Title of publication | Crystal structure of 2-oxopyrrolidin-3-yl 4-(2-phenyldiazen-1-yl)benzoate |
| Authors of publication | Elkin, Igor; Maris, Thierry; Melkoumov, Alexandre; Hildgen, Patrice; Banquy, Xavier; Leclair, Grégoire; Barrett, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 458 - 460 |
| a | 10.2069 ± 0.0003 Å |
| b | 6.3761 ± 0.0002 Å |
| c | 23.2265 ± 0.0007 Å |
| α | 90° |
| β | 101.454 ± 0.001° |
| γ | 90° |
| Cell volume | 1481.48 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0697 |
| Weighted residual factors for significantly intense reflections | 0.1913 |
| Weighted residual factors for all reflections included in the refinement | 0.2008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206840 (current) | 2018-03-08 | cif/ hkl/ Adding structures of 2242409 via cif-deposit CGI script. |
2242409.cif 2242409.hkl |
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Users of the data should acknowledge the original authors of the
structural data.