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Information card for entry 2021936
Preview
| Coordinates | 2021936.cif |
|---|---|
| Structure factors | 2021936.hkl |
| Original IUCr paper | HTML |
| Common name | norcantharidine - 2-aminoethanol |
|---|---|
| Chemical name | (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-(2-Hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-1<i>H</i>-4,7-epoxyisoindole-1,3(2<i>H</i>)-dione |
| Formula | C10 H13 N O4 |
| Calculated formula | C10 H13 N O4 |
| 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 | 10.035 ± 0.0017 Å |
| b | 5.5937 ± 0.0013 Å |
| c | 8.9634 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 503.14 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 31 |
| Hermann-Mauguin space group symbol | P m n 21 |
| Hall space group symbol | P 2ac -2 |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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. |
2021936.cif 2021936.hkl |
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Users of the data should acknowledge the original authors of the
structural data.