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Information card for entry 2241592
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| Coordinates | 2241592.cif |
|---|---|
| Structure factors | 2241592.hkl |
| Original IUCr paper | HTML |
| Common name | Sesquiterpene |
|---|---|
| Chemical name | 1-(6-Hydroxy-7-(propan-2-yl)-4-methylidene-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-inden-1-yl)ethanone |
| Formula | C15 H24 O2 |
| Calculated formula | C15 H24 O2 |
| SMILES | O[C@H]1[C@@H]([C@H]2[C@@H](CC[C@@H]2C(=C)C1)C(=O)C)C(C)C |
| Title of publication | Crystal structure of a bioactive sesquiterpene isolated from <i>Artemisia reticulata</i> |
| Authors of publication | Bauri, A. K.; Foro, Sabine; Do, Nhu Quynh Nguyen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 460 - 462 |
| a | 8.849 ± 0.004 Å |
| b | 5.336 ± 0.001 Å |
| c | 14.994 ± 0.005 Å |
| α | 90° |
| β | 99.21 ± 0.02° |
| γ | 90° |
| Cell volume | 698.9 ± 0.4 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.1639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241592.cif 2241592.hkl |
| 177595 | 2016-03-05 | cif/ hkl/ Adding structures of 2241592 via cif-deposit CGI script. |
2241592.cif 2241592.hkl |
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Users of the data should acknowledge the original authors of the
structural data.