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Information card for entry 1543985
Preview
| Coordinates | 1543985.cif |
|---|---|
| Structure factors | 1543985.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>'-[(1<i>E</i>)-4-Hydroxy-3-methoxybenzylidene]isonicotinohydrazide monohydrate |
|---|---|
| Formula | C14 H15 N3 O4 |
| Calculated formula | C14 H15 N3 O4 |
| SMILES | O(C)c1cc(ccc1O)/C=N/NC(=O)c1ccncc1.O |
| Title of publication | <i>N</i>'-[(1<i>E</i>)-4-Hydroxy-3-methoxybenzylidene]isonicotinohydrazide monohydrate |
| Authors of publication | Roopashree, K. R.; Inturi, Bharathkumar; Pujar, Gurubasavaraj V.; Prem Kumar, S. R.; Devarajegowda, H. C. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | x161300 |
| a | 8.3687 ± 0.0007 Å |
| b | 13.0913 ± 0.001 Å |
| c | 12.6778 ± 0.0011 Å |
| α | 90° |
| β | 99.086 ± 0.005° |
| γ | 90° |
| Cell volume | 1371.5 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186051 (current) | 2016-08-27 | cif/ hkl/ Adding structures of 1543985 via cif-deposit CGI script. |
1543985.cif 1543985.hkl |
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Users of the data should acknowledge the original authors of the
structural data.