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Information card for entry 2240687
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| Coordinates | 2240687.cif |
|---|---|
| Structure factors | 2240687.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>-{2-[2-(3-Chlorobenzylidene)hydrazinyl]-2-oxoethyl}-4-\ methylbenzenesulfonamide monohydrate |
|---|---|
| Formula | C16 H18 Cl N3 O4 S |
| Calculated formula | C16 H18 Cl N3 O4 S |
| SMILES | Clc1cccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(cc2)C)c1.O |
| Title of publication | Crystal structure of (<i>E</i>)-<i>N</i>-{2-[2-(3-chlorobenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide monohydrate |
| Authors of publication | Purandara, H.; Foro, Sabine; Gowda, B. Thimme |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 602 - 605 |
| a | 12.576 ± 0.001 Å |
| b | 12.769 ± 0.002 Å |
| c | 12.481 ± 0.001 Å |
| α | 90° |
| β | 115.58 ± 0.01° |
| γ | 90° |
| Cell volume | 1807.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240687.cif 2240687.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240687.cif 2240687.hkl |
| 136469 | 2015-05-13 | cif/ hkl/ Adding structures of 2240687 via cif-deposit CGI script. |
2240687.cif 2240687.hkl |
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Users of the data should acknowledge the original authors of the
structural data.