Information card for entry 2209019

Structure parameters

• Chemical name: 9,10-Dehydrodeoxyartemisinin
• Formula: C15 H22 O4
• Calculated formula: C15 H22 O4
• SMILES: O1C=C(C)[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(OO[C@@]23[C@H]1O4)C
• Title of publication: 9,10-Dehydrodeoxyartemisinin
• Authors of publication: Li, Shu-Hui; Yue, Zheng-Yu; Gao, Po; Yan, Peng-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1898 - o1900
• a: 6.246 ± 0.0012 Å
• b: 9.0416 ± 0.0018 Å
• c: 25.132 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1419.3 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes