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Information card for entry 2240831
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| Coordinates | 2240831.cif |
|---|---|
| Structure factors | 2240831.hkl |
| Original IUCr paper | HTML |
| Common name | Obscurine |
|---|---|
| Chemical name | (<i>E</i>)-3-[(1<i>R</i>*,2<i>S</i>*,4a<i>S</i>*,8a<i>R</i>*)-2-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-<i>N</i>-isobutylacrylamide |
| Formula | C24 H31 N O3 |
| Calculated formula | C24 H31 N O3 |
| SMILES | O=C(NCC(C)C)/C=C/[C@H]1[C@H]2[C@H](CCCC2)C=C[C@@H]1c1cc2OCOc2cc1.O=C(NCC(C)C)/C=C/[C@@H]1[C@@H]2[C@@H](CCCC2)C=C[C@H]1c1cc2OCOc2cc1 |
| Title of publication | Crystal structure of obscurine: a natural product isolated from the stem bark of <i>B. obscura</i> |
| Authors of publication | Lenta, Bruno N.; Chouna, Rodolphe J.; Neumann, Beate; Stammler, Hans-Georg; Sewald, Norbert |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o457 - o458 |
| a | 5.14153 ± 0.00016 Å |
| b | 9.7449 ± 0.0003 Å |
| c | 20.4639 ± 0.0005 Å |
| α | 98.839 ± 0.002° |
| β | 90.946 ± 0.002° |
| γ | 100.237 ± 0.003° |
| Cell volume | 996 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240831.cif 2240831.hkl |
| 139199 | 2015-06-14 | cif/ hkl/ Adding structures of 2240831 via cif-deposit CGI script. |
2240831.cif 2240831.hkl |
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Users of the data should acknowledge the original authors of the
structural data.