Information card for entry 1556701

Structure parameters

• Formula: C15 H24 O
• Calculated formula: C15 H24 O
• SMILES: OC[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C=C2)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: 5.1545 ± 0.0001 Å
• b: 14.0173 ± 0.0004 Å
• c: 18.2753 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.43 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No