Information card for entry 2016654

Structure parameters

• Chemical name: <i>rac</i>-9-Ethyl-12a-hydroxytetradecahydrotriphenylene- 1,5(2<i>H</i>,4b<i>H</i>)-dione
• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: [C@@H]12C(=O)CCC[C@@H]1[C@H]1C(=O)CCC[C@@H]1[C@H]1[C@@H](CCC[C@@]21O)CC.[C@H]12C(=O)CCC[C@H]1[C@@H]1C(=O)CCC[C@H]1[C@@H]1[C@H](CCC[C@]21O)CC
• Title of publication: <i>rac</i>-9-Ethyl-12a-hydroxytetradecahydrotriphenylene-1,5(2<i>H</i>,4b<i>H</i>)-dione: stabilization of a new isomer of a functionalized perhydrotriphenylene through a tandem Michael addition–aldol reaction
• Authors of publication: García, Luis Arturo; Bernès, Sylvain; Anaya de Parrodi, Cecilia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o319 - o321
• a: 8.6898 ± 0.001 Å
• b: 9.2312 ± 0.0012 Å
• c: 12.3633 ± 0.0014 Å
• α: 72.377 ± 0.011°
• β: 73.574 ± 0.01°
• γ: 67.681 ± 0.009°
• Cell volume: 858.41 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 296 ± 1 K
• Cell measurement pressure: 101 ± 2 kPa
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes