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Information card for entry 1543085
Preview
| Coordinates | 1543085.cif |
|---|---|
| Structure factors | 1543085.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3a<i>R</i>,6<i>R</i>)-3,3,6-Trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazole-2-carbothioamide |
|---|---|
| Formula | C11 H19 N3 S |
| Calculated formula | C11 H19 N3 S |
| SMILES | S=C(N1N=C2[C@H](CC[C@H](C2)C)C1(C)C)N |
| Title of publication | (3a<i>R</i>,6<i>R</i>)-3,3,6-Trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazole-2-carbothioamide |
| Authors of publication | N'Ait Ousidi, Abdellah; Ait Itto, My Youssef; Auhmani, Aziz; Riahi, Abdelkhalek; Chevreux, Sylviane; Berraho, Moha |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160573 |
| a | 7.957 ± 0.005 Å |
| b | 10.796 ± 0.005 Å |
| c | 13.673 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1174.6 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0213 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0537 |
| Weighted residual factors for all reflections included in the refinement | 0.0541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182046 (current) | 2016-04-13 | cif/ hkl/ Adding structures of 1543085 via cif-deposit CGI script. |
1543085.cif 1543085.hkl |
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Users of the data should acknowledge the original authors of the
structural data.