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Information card for entry 2236549
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| Coordinates | 2236549.cif |
|---|---|
| Structure factors | 2236549.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Bromo-1-methyl-4-[2-(4-nitrobenzylidene)hydrazin-1-ylidene]-2,2-dioxo-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine |
|---|---|
| Formula | C16 H13 Br N4 O4 S |
| Calculated formula | C16 H13 Br N4 O4 S |
| SMILES | c12ccc(cc1C(CS(=O)(=O)N2C)=NN=Cc1ccc(cc1)N(=O)=O)Br |
| Title of publication | 6-Bromo-1-methyl-4-[2-(4-nitrobenzylidene)hydrazin-1-ylidene]-2,2-dioxo-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine |
| Authors of publication | Shafiq, Muhammad; Harrison, William T. A.; Khan, Islam Ullah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2717 |
| a | 8.2772 ± 0.0004 Å |
| b | 9.0572 ± 0.0004 Å |
| c | 12.6868 ± 0.0006 Å |
| α | 87.132 ± 0.004° |
| β | 70.976 ± 0.003° |
| γ | 75.098 ± 0.002° |
| Cell volume | 868.32 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1013 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 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 2/23/65. |
2236549.cif 2236549.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. |
2236549.cif 2236549.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236549.cif 2236549.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236549.cif 2236549.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. | 2236549.cif 2236549.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236549.cif 2236549.hkl |
| 70127 | 2012-12-21 | cif/ Adding structures of 2236549 via cif-deposit CGI script. |
2236549.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.