Information card for entry 2218614

Structure parameters

• Chemical name: Methyl 5a-acetoxymethyl-3-isopropyl-8-methyl- 1,2,3,3a,4,5,5a,6,7,10,10a,10b-dodecahydro-7,10-<i>endo</i>- epidioxycylohepta[<i>e</i>]indene-3a-carboxylate
• Formula: C23 H34 O6
• Calculated formula: C23 H34 O6
• SMILES: O1O[C@@H]2C[C@@]3(CC[C@@]4([C@H](CC[C@H]4[C@@H]3[C@H]1C=C2C)C(C)C)C(=O)OC)COC(=O)C
• Title of publication: Methyl 5a-acetoxymethyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b-dodecahydro-7,10-<i>endo</i>-epidioxycylohepta[<i>e</i>]indene-3a-carboxylate
• 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: o1209
• a: 7.7014 ± 0.0001 Å
• b: 12.1234 ± 0.0003 Å
• c: 23.2773 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2173.34 ± 0.08 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: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes