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Information card for entry 8106562
Preview
| Coordinates | 8106562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H12 N2 O3 |
|---|---|
| Calculated formula | C13 H12 N2 O3 |
| SMILES | O1COc2ccc(cc12)C(=O)CCn1ccnc1 |
| Title of publication | Crystal structure of 1-(2H-1,3-benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propan-1-one, C13H12N2O3 |
| Authors of publication | Al-Wabli, Reem I.; Al-Ghamdi, Alwah R.; Ghabbour, Hazem A.; Attia, Mohamed I. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 437 - 439 |
| a | 7.3322 ± 0.0005 Å |
| b | 8.0341 ± 0.0005 Å |
| c | 19.4479 ± 0.0014 Å |
| α | 90° |
| β | 95.775 ± 0.002° |
| γ | 90° |
| Cell volume | 1139.82 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0887 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280551 (current) | 2023-01-24 | cif/ Adding structures of 8106562 via cif-deposit CGI script. |
8106562.cif |
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Users of the data should acknowledge the original authors of the
structural data.