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Information card for entry 1545034
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| Coordinates | 1545034.cif |
|---|---|
| Structure factors | 1545034.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Phenylisoxazolin-5-one |
|---|---|
| Formula | C9 H7 N O2 |
| Calculated formula | C9 H7 N O2 |
| SMILES | O1N=C(CC1=O)c1ccccc1 |
| Title of publication | 3-Phenylisoxazolin-5-one: a redetermination |
| Authors of publication | Essaghouani, Abdelhanine; Boulhaoua, Mohammed; El Ouasif, Latifa; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x170032 |
| a | 9.9869 ± 0.0006 Å |
| b | 5.3008 ± 0.0003 Å |
| c | 13.9874 ± 0.0009 Å |
| α | 90° |
| β | 93.106 ± 0.002° |
| γ | 90° |
| Cell volume | 739.39 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190490 (current) | 2017-01-14 | cif/ hkl/ Adding structures of 1545034 via cif-deposit CGI script. |
1545034.cif 1545034.hkl |
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Users of the data should acknowledge the original authors of the
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