Information card for entry 2220705

Structure parameters

• Common name: 12-(3-hydroxy,5-hydroxymethyl)phenoxy dihydroartemisinin
• Chemical name: 5-{[(3<i>R</i>,5a<i>S</i>,6<i>R</i>,8a<i>S</i>,9<i>R</i>,10<i>S</i>,12<i>R</i>, 12a<i>R</i>)-3,6,9-Trimethylperhydro-3,12-epoxy-1,2-dioxepino[4,3- <i>i</i>]isochromen-10-yl]oxymethyl}benzene-1,3-diol
• Formula: C22 H30 O7
• Calculated formula: C22 H30 O7
• SMILES: O1[C@H](OCc2cc(O)cc(O)c2)[C@@H]([C@H]2[C@]34OO[C@@](O[C@@H]14)(CC[C@H]3[C@H](C)CC2)C)C
• Title of publication: 5-{[(3<i>R</i>,5a<i>S</i>,6<i>R</i>,8a<i>S</i>,9<i>R</i>,10<i>S</i>,12<i>R</i>,12a<i>R</i>)-3,6,9-Trimethylperhydro-3,12-epoxy-1,2-dioxepino[4,3-<i>i</i>]isochromen-10-yl]oxymethyl}benzene-1,3-diol
• Authors of publication: Gul, Waseem; Carvalho, Paulo; Galal, Ahmed; Avery, Mitchell A.; El Sohly, Mahmoud A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o358 - o359
• a: 10.3088 ± 0.0002 Å
• b: 10.2844 ± 0.0002 Å
• c: 10.3218 ± 0.0003 Å
• α: 90°
• β: 113.14 ± 0.01°
• γ: 90°
• Cell volume: 1006.27 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes