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Information card for entry 2226004
Preview
| Coordinates | 2226004.cif |
|---|---|
| Structure factors | 2226004.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Chloro-8-methyl-4<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)-dione |
|---|---|
| Formula | C9 H6 Cl N O3 |
| Calculated formula | C9 H6 Cl N O3 |
| SMILES | Clc1cc2c(NC(=O)OC2=O)c(c1)C |
| Title of publication | 6-Chloro-8-methyl-4<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)-dione |
| Authors of publication | Zhou, Yan-Ling; Wang, Hua; Zhao, Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1127 |
| a | 8.3019 ± 0.0012 Å |
| b | 13.1322 ± 0.0018 Å |
| c | 15.742 ± 0.002 Å |
| α | 90° |
| β | 99.675 ± 0.009° |
| γ | 90° |
| Cell volume | 1691.8 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226004.cif 2226004.hkl |
| 181181 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/60. |
2226004.cif 2226004.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226004.cif 2226004.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226004.cif 2226004.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226004.cif 2226004.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226004.cif 2226004.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2226004.cif 2226004.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2226004.cif |
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Users of the data should acknowledge the original authors of the
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