Information card for entry 2224959

Structure parameters

• Chemical name: (1<i>R</i>,3a<i>R</i>,5a<i>S</i>,6<i>S</i>,8a<i>R</i>,8b<i>R</i>,9a<i>S</i>)- 1-Hydroxy-6-isopropyl-1,3a,5a- trimethylperhydrocyclopenta[<i>a</i>]cyclopropa[<i>i</i>]naphthalen-4-one
• Formula: C20 H32 O2
• Calculated formula: C20 H32 O2
• SMILES: O[C@]1([C@H]2[C@@]3([C@@](C(=O)C[C@@]4([C@H](CC[C@@H]34)C(C)C)C)(CC1)C)C2)C
• Title of publication: (1<i>R</i>,3a<i>R</i>,5a<i>S</i>,6<i>S</i>,8a<i>R</i>,8b<i>R</i>,9a<i>S</i>)-1-Hydroxy-6-isopropyl-1,3a,5a-trimethylperhydrocyclopenta[<i>a</i>]cyclopropa[<i>i</i>]naphthalen-4-one
• Authors of publication: Brito, Iván; Bórquez, Jorge; Loyola, Luis Alberto; Bolte, Michael; Albanez, Joselyn
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o356 - o357
• a: 6.0073 ± 0.0005 Å
• b: 13.3348 ± 0.0011 Å
• c: 11.2743 ± 0.0008 Å
• α: 90°
• β: 99.271 ± 0.006°
• γ: 90°
• Cell volume: 891.34 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes