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Information card for entry 2238779
Preview
| Coordinates | 2238779.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 8-Methoxy-3-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine |
|---|---|
| Chemical name | 8-Methoxy-3-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine |
| Formula | C10 H13 N O2 |
| Calculated formula | C10 H13 N O2 |
| SMILES | COc1cccc2c1OCN(C2)C |
| Title of publication | 8-Methoxy-3-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine |
| Authors of publication | Zhu, Jing; Yang, Xiang-Xiang; Xu, Long-Yu; Ren, Zhi-Dong; Qu, Ling-Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1619 |
| a | 23.4234 ± 0.0014 Å |
| b | 5.0054 ± 0.0003 Å |
| c | 15.9408 ± 0.001 Å |
| α | 90° |
| β | 97.21 ± 0.006° |
| γ | 90° |
| Cell volume | 1854.2 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2238779.cif |
| 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. |
2238779.cif |
| 91195 | 2013-12-09 | cif/ Adding structures of 2238779 via cif-deposit CGI script. |
2238779.cif |
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Users of the data should acknowledge the original authors of the
structural data.