Information card for entry 2218622

Structure parameters

• Chemical name: decahydrocyclohepta[<i>e</i>]indene-3a(1<i>H</i>)-carboxylic acid
• Formula: C20 H32 O4
• Calculated formula: C20 H32 O4
• SMILES: OC(=O)[C@]12[C@H](CC[C@H]2[C@H]2[C@@](CC1)(C[C@@H](O)[C@@](O)(C=C2)C)C)C(C)C
• Title of publication: (3<i>S</i>,3a<i>S</i>,5a<i>S</i>,7<i>S</i>,8<i>S</i>,10a<i>S</i>,10b<i>R</i>)-7,8-Dihydroxy-3-isopropyl-5a,8-dimethyl-2,3,4,5,5a,6,7,8,10a,10b-decahydrocyclohepta[<i>e</i>]indene-3a(1<i>H</i>)-carboxylic acid
• Authors of publication: Brito, Iván; Bórquez, Jorge; Loyola, Luis Alberto; Cárdenas, Alejandro; López-Rodríguez, Matías
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1348 - o1349
• a: 11.094 ± 0.007 Å
• b: 12.728 ± 0.01 Å
• c: 13.8776 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1960 ± 2 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes