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Information card for entry 2021971
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| Coordinates | 2021971.cif |
|---|---|
| Structure factors | 2021971.hkl |
| Original IUCr paper | HTML |
| Common name | Sclareol methanol monosolvate |
|---|---|
| Chemical name | (3<i>S</i>)-4-[(<i>S</i>)-3-Hydroxy-3-methylpent-4-en-1-yl]-3,4a,8,8-tetramethyldecahydronaphthalen-3-ol methanol monosolvate |
| Formula | C21 H40 O3 |
| Calculated formula | C21 H40 O3 |
| SMILES | O[C@@]1(CC[C@H]2C(CCC[C@@]2([C@H]1CC[C@@](O)(C=C)C)C)(C)C)C.OC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of the methanol solvate of sclareol, a labdane-type diterpenoid |
| Authors of publication | Bibi, Memoona; Choudhary, M. Iqbal; Yousuf, Sammer |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| Pages of publication | 294 |
| a | 6.1728 ± 0.0003 Å |
| b | 12.3721 ± 0.0006 Å |
| c | 13.6788 ± 0.0007 Å |
| α | 84.302 ± 0.002° |
| β | 80.846 ± 0.002° |
| γ | 80.909 ± 0.002° |
| Cell volume | 1015.45 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247943 (current) | 2020-02-07 | cif/ hkl/ Adding structures of 2021971 via cif-deposit CGI script. |
2021971.cif 2021971.hkl |
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Users of the data should acknowledge the original authors of the
structural data.