Information card for entry 4108393

Structure parameters

• Common name: PIIV09
• Chemical name: dimethyl 6-acetyl-7-methyl-4-methylideneoctahydroazulene-2,2(1H)- dicarboxylate
• Formula: C18 H24 O5
• Calculated formula: C18 H24 O5
• SMILES: O(C(=O)C1(C(=O)OC)C[C@@H]2CC(=C(CC(=C)[C@@H]2C1)C(=O)C)C)C.O(C(=O)C1(C(=O)OC)C[C@H]2CC(=C(CC(=C)[C@H]2C1)C(=O)C)C)C
• Title of publication: Intermolecular Rhodium-Catalyzed [3+2+2] Carbocyclization of Alkenylidenecyclopropanes with Activated Alkynes: Regio- and Diastereoselective Construction of cis-Fused Bicycloheptadienes
• Authors of publication: P. Andrew Evans; Phillip A. Inglesby
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12838 - 12839
• a: 8.3412 ± 0.0017 Å
• b: 8.8546 ± 0.0018 Å
• c: 12.46 ± 0.003 Å
• α: 69.39 ± 0.03°
• β: 75.89 ± 0.03°
• γ: 80.67 ± 0.03°
• Cell volume: 832.4 ± 0.4 ų
• Cell temperature: 211 ± 2 K
• Ambient diffraction temperature: 211 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No