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Information card for entry 2228629
Preview
| Coordinates | 2228629.cif |
|---|---|
| Structure factors | 2228629.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(6-Bromo-4-oxo-4<i>H</i>-chromen-3-yl)-3,4-dihydro-2<i>H</i>-1,2,4- benzothiadiazine-1,1-dione |
|---|---|
| Formula | C16 H11 Br N2 O4 S |
| Calculated formula | C16 H11 Br N2 O4 S |
| SMILES | S1(=O)(=O)NC(Nc2ccccc12)c1c(=O)c2cc(Br)ccc2oc1 |
| Title of publication | 3-(6-Bromo-4-oxo-4<i>H</i>-chromen-3-yl)-3,4-dihydro-2<i>H</i>-1,2,4-benzothiadiazine-1,1-dione |
| Authors of publication | al-Rashida, Mariya; Nagra, Saeed Ahmad; Khan, Islam Ullah; Kostakis, George; Abbas, Ghulam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3081 - o3082 |
| a | 7.0778 ± 0.0004 Å |
| b | 8.607 ± 0.0006 Å |
| c | 25.629 ± 0.0016 Å |
| α | 90° |
| β | 94.607 ± 0.003° |
| γ | 90° |
| Cell volume | 1556.24 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1247 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 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 2/22/86. |
2228629.cif 2228629.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. |
2228629.cif 2228629.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228629.cif 2228629.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. | 2228629.cif 2228629.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228629.cif 2228629.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228629.cif 2228629.hkl |
| 5806 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228622, 2228623, 2228624, 2228625, 2228626, 2228627, 2228628, 2228629, 2228630, 2228631 via cif-deposit CGI script. |
2228629.cif |
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Users of the data should acknowledge the original authors of the
structural data.