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Information card for entry 2021935
Preview
| Coordinates | 2021935.cif |
|---|---|
| Structure factors | 2021935.hkl |
| Original IUCr paper | HTML |
| Common name | norcantharidine - 4-nitraaniline |
|---|---|
| Chemical name | (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-(4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1<i>H</i>-4,7-epoxyisoindole-1,3(2<i>H</i>)-dione |
| Formula | C14 H12 N2 O5 |
| Calculated formula | C14 H12 N2 O5 |
| SMILES | [C@H]12[C@@H]3[C@H]([C@H](CC1)O2)C(=O)N(C3=O)c1ccc(cc1)N(=O)=O |
| Title of publication | Structural and theoretical study of four novel norcantharidine derivatives: two new cases of conditional isomorphism |
| Authors of publication | Tan, Xue-Jie; Liu, Shuai; Hei, Xiao-Ming; Yang, Feng-Cun; He, Peng-Bing; Guo, Feng; Xing, Dian-Xiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 75 - 86 |
| a | 5.3661 ± 0.0004 Å |
| b | 18.6171 ± 0.0016 Å |
| c | 6.6116 ± 0.0005 Å |
| α | 90° |
| β | 98.918 ± 0.007° |
| γ | 90° |
| Cell volume | 652.52 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246407 (current) | 2020-01-01 | cif/ hkl/ Adding structures of 2021933, 2021934, 2021935, 2021936 via cif-deposit CGI script. |
2021935.cif 2021935.hkl |
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Users of the data should acknowledge the original authors of the
structural data.