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Information card for entry 2240348
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| Coordinates | 2240348.cif |
|---|---|
| Structure factors | 2240348.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{(<i>E</i>)-[2-(Pyridin-4-ylcarbonyl)hydrazin-1-ylidene]methyl}phenyl acetate monohydrate |
|---|---|
| Formula | C15 H15 N3 O4 |
| Calculated formula | C15 H15 N3 O4 |
| SMILES | c1cnccc1C(=O)N/N=C/c1ccc(cc1)OC(=O)C.O |
| Title of publication | Crystal structure of 4-{(<i>E</i>)-[2-(pyridin-4-ylcarbonyl)hydrazin-1-ylidene]methyl}phenyl acetate monohydrate |
| Authors of publication | Datta, Riya; Ramya, V.; Sithambaresan, M.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o79 - o80 |
| a | 17.3297 ± 0.0015 Å |
| b | 7.3058 ± 0.0007 Å |
| c | 12.4632 ± 0.001 Å |
| α | 90° |
| β | 111.034 ± 0.003° |
| γ | 90° |
| Cell volume | 1472.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240348.cif 2240348.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240348.cif 2240348.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240348.cif 2240348.hkl |
| 129341 | 2015-01-04 | cif/ hkl/ Adding structures of 2240348 via cif-deposit CGI script. |
2240348.cif 2240348.hkl |
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