Information card for entry 1563560

Structure parameters

• Formula: C15 H28 O3
• Calculated formula: C15 H28 O3
• SMILES: O[C@@]1(CC[C@@H]2[C@@H]([C@H]([C@@H](C)CO)CC[C@H]2C)[C@@H]1O)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: 7.4494 ± 0.0004 Å
• b: 9.7601 ± 0.0004 Å
• c: 11.3665 ± 0.0006 Å
• α: 76.475 ± 0.004°
• β: 86.519 ± 0.004°
• γ: 67.953 ± 0.004°
• Cell volume: 744.41 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No