Information card for entry 2200327

Structure parameters

• Chemical name: dimethyl(Z)-[(8aS,2R, 4aR, 4bR)-8a-methoxycarbonyl-1,4a,7- -trimethyl-8-oxo-2,3,4,4a,4b,5,8,8a,9,10-decahydro- -phenanthren-2-yl]-2-butenedioate
• Formula: C25 H32 O7
• Calculated formula: C25 H32 O7
• SMILES: C1C[C@H](C(=C2CC[C@@]3([C@@H]([C@@]12C)CC=C(C3=O)C)C(=O)OC)C)/C(=C/C(=O)OC)C(=O)OC
• Title of publication: The product of a regiospecific and stereoselective ene-reaction of a polycyclic terpenoid system
• Authors of publication: Abad, Antonio; Agulló, Consuelo; Cuñat, Ana C.; Navarro, Ismael; Ramírez de Arellano, Carmen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o553 - o554
• a: 11.81 ± 0.002 Å
• b: 13.985 ± 0.003 Å
• c: 14.434 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2384 ± 0.8 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: 0.0778
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes