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Information card for entry 1542602
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| Coordinates | 1542602.cif |
|---|---|
| Structure factors | 1542602.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Hydroxy-1-(2-hydroxybenzoyl)-3-methyl-5-(trifluoromethyl)pyrazoline |
|---|---|
| Chemical name | (5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)(2-hydroxyphenyl)methanone |
| Formula | C12 H11 F3 N2 O3 |
| Calculated formula | C12 H11 F3 N2 O3 |
| SMILES | c1(C(=O)N2C(CC(=N2)C)(C(F)(F)F)O)c(cccc1)O |
| Title of publication | (5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)(2-hydroxyphenyl)methanone |
| Authors of publication | Avezov, Kuvondik G.; Umarov, Bako B.; Talipov, Samat A.; Kunafiev, Rishad J.; Ibragimov, Bakhtiyar T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | x160316 |
| a | 9.9339 ± 0.0011 Å |
| b | 10.6614 ± 0.0009 Å |
| c | 12.6802 ± 0.0014 Å |
| α | 90° |
| β | 105.863 ± 0.011° |
| γ | 90° |
| Cell volume | 1291.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0906 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542602.cif 1542602.hkl |
| 177156 | 2016-03-03 | cif/ hkl/ Adding structures of 1542602 via cif-deposit CGI script. |
1542602.cif 1542602.hkl |
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Users of the data should acknowledge the original authors of the
structural data.