Information card for entry 1563558

Structure parameters

• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: O=C(O)[C@@H]([C@H]1[C@H]2C=C(CC[C@H]2[C@H](C)CC1)C)C
• Title of publication: Synthesis of [15,15,15-2H3]-Dihydroartemisinic Acid and Isotope Studies Support a Mixed Mechanism in the Endoperoxide Formation to Artemisinin
• Authors of publication: Varela, Kaitlyn; Arman, Hadi D.; Yoshimoto, Francis K.
• Journal of publication: Journal of Natural Products
• Year of publication: 2021
• a: 6.24107 ± 0.00009 Å
• b: 8.21018 ± 0.00012 Å
• c: 26.5277 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.29 ± 0.04 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.032
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No