Information card for entry 2227865

Structure parameters

• Common name: 17-Acetoxymulinic acid
• Chemical name: 5a-acetoxymethyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b- dodecahydro-7,10-<i>endo</i>-epidioxycyclohepta[<i>e</i>]indene- 3a-carboxylic acid
• Formula: C22 H32 O6
• Calculated formula: C22 H32 O6
• SMILES: CC(=O)OC[C@]12CC[C@]3([C@H]([C@@H]2[C@@H]2OO[C@H](C1)C(=C2)C)CC[C@@H]3C(C)C)C(=O)O
• Title of publication: 17-Acetoxymulinic acid
• Authors of publication: Brito, Iván; Bórquez, Jorge; Albanez, Joselyn; Bolte, Michael; Peña-Rodríguez, Luis Manuel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2452 - o2453
• a: 11.9171 ± 0.0012 Å
• b: 7.3523 ± 0.0004 Å
• c: 23.679 ± 0.002 Å
• α: 90°
• β: 92.775 ± 0.008°
• γ: 90°
• Cell volume: 2072.3 ± 0.3 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: 0.0867
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes