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Information card for entry 2235048
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| Coordinates | 2235048.cif |
|---|---|
| Structure factors | 2235048.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Ethyl-4-[1-(1-phenylethylidene)hydrazin-2-ylidene]-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
|---|---|
| Formula | C18 H19 N3 O2 S |
| Calculated formula | C18 H19 N3 O2 S |
| SMILES | S1(=O)(=O)N(c2ccccc2C(=N/N=C(c2ccccc2)\C)C1)CC |
| Title of publication | 1-Ethyl-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; Arshad, Muhammad Nadeem; Bukhari, Iftikhar Hussain; Ejaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1927 |
| a | 9.7278 ± 0.0003 Å |
| b | 12.4327 ± 0.0003 Å |
| c | 14.2607 ± 0.0004 Å |
| α | 90° |
| β | 100.725 ± 0.001° |
| γ | 90° |
| Cell volume | 1694.6 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| 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 |
|---|---|---|---|
| 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. |
2235048.cif 2235048.hkl |
| 181272 | 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 2/23/50. |
2235048.cif 2235048.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. |
2235048.cif 2235048.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235048.cif 2235048.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235048.cif 2235048.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. | 2235048.cif 2235048.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235048.cif 2235048.hkl |
| 61696 | 2012-07-05 | cif/ Adding structures of 2235048 via cif-deposit CGI script. |
2235048.cif |
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Users of the data should acknowledge the original authors of the
structural data.