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Information card for entry 8105694
Preview
| Coordinates | 8105694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 N O3 |
|---|---|
| Calculated formula | C15 H11 N O3 |
| SMILES | c1(c(cccc1)N(=O)=O)C(=O)/C=C/c1ccccc1 |
| Title of publication | Crystal structure of (E)-1-(2–nitrophenyl)-3-phenylprop-2-en-1-one, C15H11NO3 |
| Authors of publication | Maluleka, Marole M; Mphahlele, Malose J |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 3 |
| Pages of publication | 351 - 353 |
| a | 5.4092 ± 0.0002 Å |
| b | 23.9605 ± 0.0008 Å |
| c | 9.4887 ± 0.0003 Å |
| α | 90° |
| β | 96.08 ± 0.001° |
| γ | 90° |
| Cell volume | 1222.89 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277378 (current) | 2022-08-24 | cif/ Adding structures of 8105694 via cif-deposit CGI script. |
8105694.cif |
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Users of the data should acknowledge the original authors of the
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