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Information card for entry 2235801
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| Coordinates | 2235801.cif |
|---|---|
| Structure factors | 2235801.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(6-Bromo-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-4-yl)-2,2-dichloroethanone |
|---|---|
| Formula | C10 H8 Br Cl2 N O2 |
| Calculated formula | C10 H8 Br Cl2 N O2 |
| SMILES | C1CN(C(=O)C(Cl)Cl)c2c(ccc(c2)Br)O1 |
| Title of publication | 1-(6-Bromo-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-4-yl)-2,2-dichloroethanone |
| Authors of publication | Ye, Fei; Li, Ying; Fu, Ying; Zhao, Li-Xia; Gao, Shuang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2509 |
| a | 6.822 ± 0.0008 Å |
| b | 23.567 ± 0.003 Å |
| c | 7.3746 ± 0.0009 Å |
| α | 90° |
| β | 93.545 ± 0.001° |
| γ | 90° |
| Cell volume | 1183.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235801.cif 2235801.hkl |
| 181280 | 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 2/23/58. |
2235801.cif 2235801.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. |
2235801.cif 2235801.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235801.cif 2235801.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. | 2235801.cif 2235801.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235801.cif 2235801.hkl |
| 65830 | 2012-09-06 | cif/ Adding structures of 2235801 via cif-deposit CGI script. |
2235801.cif |
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Users of the data should acknowledge the original authors of the
structural data.