Information card for entry 1563559

Structure parameters

• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: O1[C@@]2(OO[C@]34[C@@H](CC2)[C@@H](CC[C@H]3[C@H](C(=O)O[C@H]14)C)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: 6.3116 ± 0.0002 Å
• b: 23.9499 ± 0.0006 Å
• c: 9.3031 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1406.28 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No