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Information card for entry 2235033
Preview
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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2235033.html
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Users of the data should acknowledge the original authors of the
structural data.