Information card for entry 7153841

Structure parameters

• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: [C@@H]12C=C[C@@H]([C@@]3(C(=CC(C)(C)OO3)C1=O)O)C2.[C@H]12C=C[C@H]([C@]3(C(=CC(C)(C)OO3)C1=O)O)C2
• Title of publication: Design, synthesis and evaluation of new tricyclic endoperoxides as potential antiplasmodial agents.
• Authors of publication: Ruiz, Jérémy; Mallet-Ladeira, Sonia; Maynadier, Marjorie; Vial, Henri; André-Barrès, Christiane
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 28
• Pages of publication: 5212 - 5221
• a: 6.5048 ± 0.0005 Å
• b: 20.2812 ± 0.0016 Å
• c: 8.3695 ± 0.0006 Å
• α: 90°
• β: 99.728 ± 0.004°
• γ: 90°
• Cell volume: 1088.27 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No