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Information card for entry 2239114
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| Coordinates | 2239114.cif |
|---|---|
| Structure factors | 2239114.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>-Dimethyl-3-phenylisoxazole-5-carboxamide |
|---|---|
| Formula | C12 H12 N2 O2 |
| Calculated formula | C12 H12 N2 O2 |
| SMILES | CN(C(=O)c1onc(c1)c1ccccc1)C |
| Title of publication | <i>N</i>,<i>N</i>-Dimethyl-3-phenylisoxazole-5-carboxamide |
| Authors of publication | Wang, Li; Li, Ya-Jun; Li, Zheng-Wei; Liu, Kai-Ge; Zhang, Shao-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o94 |
| a | 7.596 ± 0.003 Å |
| b | 12.377 ± 0.006 Å |
| c | 12.123 ± 0.006 Å |
| α | 90° |
| β | 102.964 ± 0.008° |
| γ | 90° |
| Cell volume | 1110.7 ± 0.9 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 | 0.0738 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239114.cif 2239114.hkl |
| 181310 | 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 2/23/91. |
2239114.cif 2239114.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. |
2239114.cif 2239114.hkl |
| 105003 | 2014-03-11 | cif/ hkl/ Adding structures of 2239114 via cif-deposit CGI script. |
2239114.cif 2239114.hkl |
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Users of the data should acknowledge the original authors of the
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