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Information card for entry 1546726
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| Coordinates | 1546726.cif |
|---|---|
| Structure factors | 1546726.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(2-Hydroxy-4-methoxyphenyl)-<i>N</i>-(2-methoxyphenyl)-5-(naphthalen-1-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
|---|---|
| Formula | C28 H25 N3 O3 S |
| Calculated formula | C28 H25 N3 O3 S |
| Title of publication | 3-(2-Hydroxy-4-methoxyphenyl)-<i>N</i>-(2-methoxyphenyl)-5-(naphthalen-1-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
| Authors of publication | Ahn, Seunghyun; Lim, Yoongho; Sung, Jiha; Koh, Dongsoo |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170732 |
| a | 6.8521 ± 0.0004 Å |
| b | 23.1503 ± 0.0013 Å |
| c | 15.0422 ± 0.0008 Å |
| α | 90° |
| β | 99.365 ± 0.001° |
| γ | 90° |
| Cell volume | 2354.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0988 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199322 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 1546726 via cif-deposit CGI script. |
1546726.cif 1546726.hkl |
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Users of the data should acknowledge the original authors of the
structural data.