Information card for entry 1556700

Structure parameters

• Formula: C15 H26 O2
• Calculated formula: C15 H26 O2
• SMILES: OC[C@@H]([C@H]1[C@H]2C=C([C@H](O)C[C@H]2[C@@H](CC1)C)C)C
• Title of publication: Synthesis of [3,3-2H2]-Dihydroartemisinic Acid to Measure the Rate of Nonenzymatic Conversion of Dihydroartemisinic Acid to Artemisinin
• Authors of publication: Varela, Kaitlyn; Arman, Hadi D.; Yoshimoto, Francis K.
• Journal of publication: Journal of Natural Products
• Year of publication: 2019
• a: 7.6289 ± 0.0002 Å
• b: 13.0886 ± 0.0003 Å
• c: 14.6321 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1461.04 ± 0.06 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 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: 0.0401
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No