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Information card for entry 2019783
Preview
| Coordinates | 2019783.cif |
|---|---|
| Structure factors | 2019783.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)amino]methyl}benzoate |
|---|---|
| Formula | C20 H19 N3 O3 |
| Calculated formula | C20 H19 N3 O3 |
| SMILES | C1(=O)C(=C(C)N(C)N1c1ccccc1)/N=C/c1ccc(cc1)C(=O)OC |
| Title of publication | A structural study of 4-aminoantipyrine and six of its Schiff base derivatives |
| Authors of publication | Mnguni, Malitsatsi J.; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 32.7563 ± 0.001 Å |
| b | 6.9258 ± 0.0002 Å |
| c | 16.4002 ± 0.0005 Å |
| α | 90° |
| β | 106.032 ± 0.001° |
| γ | 90° |
| Cell volume | 3575.9 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 significantly intense reflections | 0.0402 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019783.cif 2019783.hkl |
| 180865 | 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 2/01/97. |
2019783.cif 2019783.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. |
2019783.cif 2019783.hkl |
| 129512 | 2015-01-11 | cif/ hkl/ Adding structures of 2019777, 2019778, 2019779, 2019780, 2019781, 2019782, 2019783 via cif-deposit CGI script. |
2019783.cif 2019783.hkl |
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Users of the data should acknowledge the original authors of the
structural data.