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Information card for entry 2242393
Preview
| Coordinates | 2242393.cif |
|---|---|
| Structure factors | 2242393.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-Nitrophenyl)methyl 2,3-dihydro-1<i>H</i>-pyrrole-1-carboxylate |
|---|---|
| Formula | C12 H12 N2 O4 |
| Calculated formula | C12 H12 N2 O4 |
| SMILES | O=C(OCc1ccc(N(=O)=O)cc1)N1CCC=C1 |
| Title of publication | (4-Nitrophenyl)methyl 2,3-dihydro-1<i>H</i>-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
| Authors of publication | Zukerman-Schpector, Julio; Soto-Monsalve, Monica; De Almeida Santos, Regina H.; Garcia, Ariel L. L.; Correia, Carlos Roque D.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 371 - 375 |
| a | 9.0385 ± 0.0003 Å |
| b | 12.2518 ± 0.0004 Å |
| c | 10.5452 ± 0.0003 Å |
| α | 90° |
| β | 96.102 ± 0.001° |
| γ | 90° |
| Cell volume | 1161.14 ± 0.06 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 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 all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206645 (current) | 2018-02-24 | cif/ hkl/ Adding structures of 2242393 via cif-deposit CGI script. |
2242393.cif 2242393.hkl |
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Users of the data should acknowledge the original authors of the
structural data.