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Information card for entry 2105618
Preview
| Coordinates | 2105618.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-hydroxy-5-methyl-4-(3'-methylpyrazol-5'-yl)pyrazole |
|---|---|
| Formula | C8 H10 N4 O |
| Calculated formula | C8 H10 N4 O |
| SMILES | Oc1n[nH]c(c1c1[nH]nc(c1)C)C |
| Title of publication | Self-assembly of N<i>H</i>-pyrazoles <i>via</i> intermolecular N—H···N hydrogen bonds |
| Authors of publication | Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Fernàndez-Castaño, Cristina |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 6 |
| Pages of publication | 985 - 993 |
| a | 16.409 ± 0.003 Å |
| b | 7.619 ± 0.001 Å |
| c | 13.544 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1693.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1142 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.1863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105618.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105618.cif |
| 90934 | 2013-11-21 | cif/ Adding structures of 2105617, 2105618 via cif-deposit CGI script. |
2105618.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.