Information card for entry 7153840

Structure parameters

• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: O[C@@]12OOC(C=C2C(=O)[C@@H]2C[C@H]1CC2)(C)C.O[C@]12OOC(C=C2C(=O)[C@H]2C[C@@H]1CC2)(C)C
• 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: 6.4719 ± 0.0005 Å
• b: 8.7411 ± 0.0006 Å
• c: 10.9321 ± 0.0008 Å
• α: 110.196 ± 0.004°
• β: 95.635 ± 0.004°
• γ: 101.286 ± 0.004°
• Cell volume: 559.89 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No