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Information card for entry 2235519
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| Coordinates | 2235519.cif |
|---|---|
| Structure factors | 2235519.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1-Methyl-4-[1-(1-phenylethylidene)-hydrazin-2-ylidene]-3,4-dihydro-1<i>H</i>- 2λ^6^,1-benzothiazine-2,2-dione |
|---|---|
| Chemical name | 1-Methyl-4-[1-(1-phenylethylidene)-hydrazin-2-ylidene]-3,4-dihydro-1<i>H</i>- 2λ^6^,1-benzothiazine-2,2-dione |
| Formula | C17 H17 N3 O2 S |
| Calculated formula | C17 H17 N3 O2 S |
| SMILES | c12ccccc1C(CS(=O)(=O)N2C)=N/N=C(/c1ccccc1)C |
| Title of publication | 1-Methyl-4-[1-(1-phenylethylidene)-hydrazin-2-ylidene]-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
| Authors of publication | Shafiq, Muhammad; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Mahmood, Tariq; Ashfaq, Muhammad; Ahmad, Saeed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2100 |
| a | 6.6678 ± 0.0002 Å |
| b | 12.0783 ± 0.0006 Å |
| c | 20.0529 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1614.97 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| 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. |
2235519.cif 2235519.hkl |
| 201979 | 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. |
2235519.cif 2235519.hkl |
| 181277 | 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 2/23/55. |
2235519.cif 2235519.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. |
2235519.cif 2235519.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235519.cif 2235519.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. | 2235519.cif 2235519.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235519.cif 2235519.hkl |
| 63988 | 2012-08-10 | cif/ Adding structures of 2235519 via cif-deposit CGI script. |
2235519.cif |
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Users of the data should acknowledge the original authors of the
structural data.