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Information card for entry 2241063
Preview
| Coordinates | 2241063.cif |
|---|---|
| Structure factors | 2241063.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>rac</i>-(3a<i>R</i>,4<i>S</i>,5a<i>R</i>,6<i>S</i>,9<i>R</i>,10a<i>S</i>,10b<i>R</i>)-3a,5a,9-Trimethyltetradecahydro-6,9-epoxycyclohepta[<i>e</i>]inden-4-ol monohydrate |
|---|---|
| Formula | C17 H30 O3 |
| Calculated formula | C17 H30 O3 |
| SMILES | O1[C@]2(C)CC[C@H]1[C@@]1(C)[C@@H](C2)[C@H]2CCC[C@]2([C@@H](O)C1)C.O.O1[C@@]2(C)CC[C@@H]1[C@]1(C)[C@H](C2)[C@@H]2CCC[C@@]2([C@H](O)C1)C.O |
| Title of publication | Crystal structure of <i>rac</i>-(3a<i>R</i>,4<i>S</i>,5a<i>R</i>,6<i>S</i>,9<i>R</i>,10a<i>S</i>,10b<i>R</i>)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[<i>e</i>]inden-4-ol monohydrate |
| Authors of publication | Schäfer, Andreas; Golz, Christopher; Preut, Hans; Strohmann, Carsten; Hiersemann, Martin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o690 - o691 |
| a | 25.3756 ± 0.0009 Å |
| b | 25.3756 ± 0.0009 Å |
| c | 9.6397 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6207.2 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0884 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241063.cif 2241063.hkl |
| 153800 | 2015-08-30 | cif/ hkl/ Adding structures of 2241063 via cif-deposit CGI script. |
2241063.cif 2241063.hkl |
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Users of the data should acknowledge the original authors of the
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