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Information card for entry 2236413
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| Coordinates | 2236413.cif |
|---|---|
| Structure factors | 2236413.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Bromo-4-[2-(4-fluorobenzylidene)hydrazin-1-ylidene]-1-methyl-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
|---|---|
| Formula | C16 H13 Br F N3 O2 S |
| Calculated formula | C16 H13 Br F N3 O2 S |
| SMILES | c12ccc(cc1C(CS(=O)(=O)N2C)=NN=Cc1ccc(cc1)F)Br |
| Title of publication | 6-Bromo-4-[2-(4-fluorobenzylidene)hydrazin-1-ylidene]-1-methyl-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
| Authors of publication | Shafiq, Muhammad; Khan, Islam Ullah; Harrison, William T. A.; Hussain, Ajaz; Ashraf, Hina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2851 |
| a | 7.8996 ± 0.0004 Å |
| b | 9.007 ± 0.0004 Å |
| c | 13.5057 ± 0.0007 Å |
| α | 104.176 ± 0.003° |
| β | 90.977 ± 0.003° |
| γ | 113.466 ± 0.003° |
| Cell volume | 847.52 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1039 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| 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. |
2236413.cif 2236413.hkl |
| 181286 | 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 2/23/64. |
2236413.cif 2236413.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. |
2236413.cif 2236413.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236413.cif 2236413.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236413.cif 2236413.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. | 2236413.cif 2236413.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. |
2236413.cif 2236413.hkl |
| 69983 | 2012-12-21 | cif/ Adding structures of 2236413 via cif-deposit CGI script. |
2236413.cif |
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Users of the data should acknowledge the original authors of the
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