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Information card for entry 1544437
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| Coordinates | 1544437.cif |
|---|---|
| Structure factors | 1544437.hkl |
| Original IUCr paper | HTML |
| Common name | <i>R</i>-Camphor-4-phenylthiosemicarbazone |
|---|---|
| Chemical name | 4-Phenyl-1-[(1<i>R</i>,4<i>R</i>)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-ylidene]hydrazinecarbothioamide |
| Formula | C17 H21 N3 O S |
| Calculated formula | C17 H21 N3 O S |
| SMILES | C\1(=N/NC(=S)Nc2ccccc2)C(=O)[C@@]2(CC[C@H]1C2(C)C)C.C\1(=N/NC(=S)Nc2ccccc2)C(=O)[C@]2(CC[C@@H]1C2(C)C)C |
| Title of publication | 4-Phenyl-1-[(1<i>R</i>,4<i>R</i>)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-ylidene]hydrazinecarbothioamide |
| Authors of publication | de Oliveira, Gabriela Porto; Bresolin, Leandro; Nogueira, Vanessa Senna; Zambiazi, Priscila Jussiane; de Oliveira, Adriano Bof |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161730 |
| a | 11.7947 ± 0.0009 Å |
| b | 14.2221 ± 0.0011 Å |
| c | 18.7864 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3151.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0842 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187748 (current) | 2016-11-02 | cif/ hkl/ Adding structures of 1544437 via cif-deposit CGI script. |
1544437.cif 1544437.hkl |
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