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Information card for entry 2237275
Preview
| Coordinates | 2237275.cif |
|---|---|
| Structure factors | 2237275.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Chloro-1-methyl-4-[2-(3-phenylallylidene)hydrazinylidene]-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
|---|---|
| Formula | C18 H16 Cl N3 O2 S |
| Calculated formula | C18 H16 Cl N3 O2 S |
| SMILES | c12ccccc1N(C)S(=O)(=O)C(C2=NN=CC=Cc1ccccc1)Cl |
| Title of publication | 3-Chloro-1-methyl-4-[2-(3-phenylallylidene)hydrazinylidene]-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
| Authors of publication | Shafiq, Muhammad; Tahir, M. Nawaz; Harrison, William T. A.; Khan, Islam Ullah; Shafique, Sidra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o165 |
| a | 7.2262 ± 0.0005 Å |
| b | 13.5823 ± 0.0009 Å |
| c | 17.9818 ± 0.0012 Å |
| α | 90° |
| β | 97.023 ± 0.004° |
| γ | 90° |
| Cell volume | 1751.6 ± 0.2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1177 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1748 |
| Weighted residual factors for all reflections included in the refinement | 0.2011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237275.cif 2237275.hkl |
| 181294 | 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 2/23/72. |
2237275.cif 2237275.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. |
2237275.cif 2237275.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2237275.cif 2237275.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. | 2237275.cif 2237275.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237275.cif 2237275.hkl |
| 75275 | 2013-03-09 | cif/ Adding structures of 2237275 via cif-deposit CGI script. |
2237275.cif |
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Users of the data should acknowledge the original authors of the
structural data.