Information card for entry 2241063

Structure parameters

• 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 ų
• 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