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Information card for entry 1543479
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| Coordinates | 1543479.cif |
|---|---|
| Structure factors | 1543479.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Acetamido-1<i>H</i>-pyrazole-4-carboxamide monohydrate |
|---|---|
| Formula | C6 H10 N4 O3 |
| Calculated formula | C6 H10 N4 O3 |
| SMILES | O=C(N)c1cn[nH]c1NC(=O)C.O |
| Title of publication | 5-Acetamido-1<i>H</i>-pyrazole-4-carboxamide monohydrate |
| Authors of publication | El Ghayati, Lhoussaine; Ramli, Youssef; Essassi, El Mokhtar; Taha, Mohamed Labd; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160947 |
| a | 9.7953 ± 0.0003 Å |
| b | 12.4179 ± 0.0003 Å |
| c | 14.4833 ± 0.0004 Å |
| α | 90° |
| β | 107.49 ± 0.001° |
| γ | 90° |
| Cell volume | 1680.26 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183691 (current) | 2016-06-18 | cif/ hkl/ Adding structures of 1543479 via cif-deposit CGI script. |
1543479.cif 1543479.hkl |
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Users of the data should acknowledge the original authors of the
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