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Information card for entry 2240532
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| Coordinates | 2240532.cif |
|---|---|
| Structure factors | 2240532.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | [1-(3-chlorophenyl)-5-hydroxy-3-methyl-1<i>H</i>-pyrazol-4-yl](<i>p</i>-tolyl)methanone |
|---|---|
| Formula | C18 H15 Cl N2 O2 |
| Calculated formula | C18 H15 Cl N2 O2 |
| SMILES | Clc1cc(n2nc(c(C(=O)c3ccc(cc3)C)c2O)C)ccc1 |
| Title of publication | Crystal structure of [1-(3-chlorophenyl)-5-hydroxy-3-methyl-1<i>H</i>-pyrazol-4-yl](<i>p</i>-tolyl)methanone |
| Authors of publication | Kumar, Balbir; Nakum, Kiran J.; Jadeja, R. N.; Kant, Rajni; Gupta, Vivek K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o280 - o281 |
| a | 5.1469 ± 0.0005 Å |
| b | 12.0773 ± 0.0012 Å |
| c | 13.0892 ± 0.0011 Å |
| α | 87.247 ± 0.007° |
| β | 84.396 ± 0.007° |
| γ | 79.024 ± 0.009° |
| Cell volume | 794.57 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1416 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240532.cif 2240532.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240532.cif 2240532.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240532.cif 2240532.hkl |
| 134585 | 2015-04-02 | cif/ hkl/ Adding structures of 2240532 via cif-deposit CGI script. |
2240532.cif 2240532.hkl |
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Users of the data should acknowledge the original authors of the
structural data.