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Information card for entry 2019924
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| Coordinates | 2019924.cif |
|---|---|
| Structure factors | 2019924.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Cyclohexylamino-3-methyl-1-(pyridin-2-yl)-1<i>H</i>-pyrazole-4-carbaldehyde |
|---|---|
| Formula | C16 H20 N4 O |
| Calculated formula | C16 H20 N4 O |
| SMILES | n1(nc(c(c1NC1CCCCC1)C=O)C)c1ncccc1 |
| Title of publication | Two different reaction products from the reaction of 1-aryl-5-chloro-3-methyl-1<i>H</i>-pyrazole-4-carbaldehyde with cyclohexylamine when the aryl substituent is phenyl or pyridin-2-yl: hydrogen-bonded sheets <i>versus</i> dimers |
| Authors of publication | Orrego Hernandez, Jessica; Portilla, Jaime; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| a | 21.369 ± 0.002 Å |
| b | 20.489 ± 0.003 Å |
| c | 6.7444 ± 0.001 Å |
| α | 90° |
| β | 95.978 ± 0.01° |
| γ | 90° |
| Cell volume | 2936.8 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0959 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019924.cif 2019924.hkl |
| 180867 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/99. |
2019924.cif 2019924.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019924.cif 2019924.hkl |
| 135203 | 2015-04-10 | cif/ hkl/ Adding structures of 2019924, 2019925 via cif-deposit CGI script. |
2019924.cif 2019924.hkl |
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