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Information card for entry 2239412
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| Coordinates | 2239412.cif |
|---|---|
| Structure factors | 2239412.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 3-phenylisoxazole-5-carboxylate |
|---|---|
| Formula | C11 H9 N O3 |
| Calculated formula | C11 H9 N O3 |
| SMILES | COC(=O)c1onc(c1)c1ccccc1 |
| Title of publication | Methyl 3-phenylisoxazole-5-carboxylate |
| Authors of publication | Wang, Li; Li, Ya-jun; Li, Yao-dong; Zhang, Wei; Xu, Rui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o250 |
| a | 12.2275 ± 0.0018 Å |
| b | 13.604 ± 0.002 Å |
| c | 5.8746 ± 0.0009 Å |
| α | 90° |
| β | 97.011 ± 0.003° |
| γ | 90° |
| Cell volume | 969.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0848 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239412.cif 2239412.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239412.cif 2239412.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239412.cif 2239412.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239412.cif 2239412.hkl |
| 110695 | 2014-04-19 | cif/ hkl/ Adding structures of 2239412 via cif-deposit CGI script. |
2239412.cif 2239412.hkl |
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Users of the data should acknowledge the original authors of the
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