Information card for entry 2225078

Structure parameters

• Common name: mulinic acid
• Chemical name: (3<i>S</i>,3a<i>S</i>,10b<i>R</i>)-3-isopropyl-5a,8-dimethyl- 2,3,4,5,5a,6,7,10,10a,10b-decahydro-<i>endo</i>- epidioxycyclohepta[<i>e</i>]indene-3a(1<i>H</i>)-carboxylic acid
• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: CC([C@H]1CC[C@@H]2[C@@]1(CC[C@@]1([C@H]2[C@@H]2OO[C@H](C1)C(=C2)C)C)C(=O)O)C
• Title of publication: An orthorhombic polymorph of mulinic acid
• Authors of publication: Brito, Iván; Bórquez, Jorge; Loyola, Luis Alberto; López-Rodríguez, Matías; Cárdenas, Alejandro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o331 - o332
• a: 7.416 ± 0.0015 Å
• b: 19.374 ± 0.004 Å
• c: 26.767 ± 0.005 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 3845.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes