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Information card for entry 2243229
Preview
| Coordinates | 2243229.cif |
|---|---|
| Structure factors | 2243229.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-[(1<i>R</i>,4<i>S</i>)-1,7,7-Trimethyl-2-oxobicyclo[2.2.1]heptan-3-\ ylidene]hydrazinecarbothioamide‒\ 1-[(1<i>S</i>,4<i>R</i>)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-\ ylidene]hydrazinecarbothioamide (1/1) |
|---|---|
| Formula | C11 H17 N3 O S |
| Calculated formula | C11 H17 N3 O S |
| SMILES | C1(=O)[C@@]2(CC[C@H](/C1=N\NC(=S)N)C2(C)C)C.C1(=O)[C@]2(CC[C@@H](/C1=N\NC(=S)N)C2(C)C)C |
| Title of publication | Synthesis, crystal structure and Hirshfeld analysis of a crystalline compound comprising a 1/1 mixture of 1-[(1<i>R</i>,4<i>S</i>)- and 1-[(1<i>S</i>,4<i>R</i>)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-ylidene]hydrazinecarbothioamide |
| Authors of publication | Pires, Fabrício Carvalho; Bresolin, Leandro; Gervini, Vanessa Carratu; Tirloni, Bárbara; Bof de Oliveira, Adriano |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 115 - 120 |
| a | 26.637 ± 0.0009 Å |
| b | 10.7617 ± 0.0004 Å |
| c | 20.2108 ± 0.0007 Å |
| α | 90° |
| β | 121.932 ± 0.001° |
| γ | 90° |
| Cell volume | 4916.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245575 (current) | 2019-12-25 | cif/ hkl/ Adding structures of 2243229 via cif-deposit CGI script. |
2243229.cif 2243229.hkl |
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