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Information card for entry 2311153
Preview
| Coordinates | 2311153.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Ethyl 5-methyl-3-phenylisoxazole-4-carboxylate |
|---|---|
| Formula | C13 H13 N O3 |
| Calculated formula | C13 H13 N O3 |
| SMILES | o1nc(c2ccccc2)c(c1C)C(=O)OCC |
| Title of publication | Ethyl 5-methyl-3-phenyl-isoxazole-4-carboxyl-ate. |
| Authors of publication | Chandra, ?; Raghu, K.; Jeyaseelan, S.; Umesha, K. B.; Mahendra, M. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 6 |
| Pages of publication | o987 |
| a | 9.75 ± 0.008 Å |
| b | 14.589 ± 0.013 Å |
| c | 9.397 ± 0.008 Å |
| α | 90° |
| β | 116.872 ± 0.013° |
| γ | 90° |
| Cell volume | 1192.3 ± 1.8 Å3 |
| Cell temperature | 273 K |
| Ambient diffraction temperature | 273 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 | 0.083 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1595 |
| Weighted residual factors for all reflections included in the refinement | 0.1861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245625 (current) | 2019-12-25 | cif/ Adding structures of 2311153 via cif-deposit CGI script. |
2311153.cif |
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