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Information card for entry 2241751
Preview
| Coordinates | 2241751.cif |
|---|---|
| Structure factors | 2241751.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-benzoyl-2-(m-nitrophenyl)ethylene oxide |
|---|---|
| Chemical name | [3-(3-Nitrophenyl)oxiran-2-yl](phenyl)methanone |
| Formula | C15 H11 N O4 |
| Calculated formula | C15 H11 N O4 |
| SMILES | O=C([C@@H]1O[C@H]1c1cccc(N(=O)=O)c1)c1ccccc1 |
| Title of publication | Two polymorphs of <i>trans</i>-[3-(3-nitrophenyl)oxiran-2-yl](phenyl)methanone |
| Authors of publication | Greenberg, Fred H.; Nazarenko, Alexander Y. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 1054 - 1059 |
| a | 4.1615 ± 0.0002 Å |
| b | 14.7498 ± 0.0006 Å |
| c | 20.3168 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1247.07 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0338 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241751.cif 2241751.hkl |
| 184034 | 2016-06-29 | cif/ hkl/ Adding structures of 2241750, 2241751 via cif-deposit CGI script. |
2241751.cif 2241751.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.