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Information card for entry 2235033
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| Coordinates | 2235033.cif |
|---|---|
| Structure factors | 2235033.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-(3<i>S</i>,4<i>Z</i>)-3-Chloro-4-[2-(3- fluorobenzylidene)hydrazinylidene]- 3-chloro-1-methyl-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
|---|---|
| Formula | C16 H13 Cl F N3 O2 S |
| Calculated formula | C16 H13 Cl F N3 O2 S |
| SMILES | ClC1S(=O)(=O)N(c2c(cccc2)C1=NN=Cc1cc(F)ccc1)C |
| Title of publication | <i>rac</i>-(3<i>S</i>,4<i>Z</i>)-3-Chloro-4-[2-(3-fluorobenzylidene)hydrazinylidene]-1-methyl-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
| Authors of publication | Shafiq, Muhammad; Tahir, M. Nawaz; Khan, Islam Ullah; Ahmad, Saeed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1787 |
| a | 7.0072 ± 0.0003 Å |
| b | 8.9402 ± 0.0004 Å |
| c | 13.3438 ± 0.0006 Å |
| α | 98.184 ± 0.003° |
| β | 90.51 ± 0.002° |
| γ | 98.389 ± 0.003° |
| Cell volume | 818.19 ± 0.06 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 | 0.1012 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235033.cif 2235033.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. |
2235033.cif 2235033.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235033.cif 2235033.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. | 2235033.cif 2235033.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235033.cif 2235033.hkl |
| 61681 | 2012-07-05 | cif/ Adding structures of 2235033 via cif-deposit CGI script. |
2235033.cif |
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Users of the data should acknowledge the original authors of the
structural data.