Information card for entry 2015318

Structure parameters

• Chemical name: bis[3,6,9-trimethyl- 3,12-epoxy-3,4,5,5a,6,7,8,8a,9,10-decahydro-12H- pyrano[4,3-j][1,2]benzodioxepin-10-yl] ether
• Formula: C30 H46 O9
• Calculated formula: C30 H46 O9
• SMILES: O1O[C@]23[C@H]4CC[C@@]1(O[C@H]3O[C@@H](O[C@H]1O[C@@H]3O[C@@]5(OO[C@]63[C@@H](CC5)[C@@H](CC[C@H]6[C@H]1C)C)C)[C@@H]([C@@H]2CC[C@H]4C)C)C
• Title of publication: A dimer of α- and β-dihydroartemisinin: bis(3,6,9-trimethyl-3,12-epidioxy-3,4,5,5a,6,7,8,8a,9,10-decahydro-12<i>H</i>-pyrano[4,3-<i>j</i>][1,2]benzodioxepin-10-yl) ether
• Authors of publication: Yue, Zheng-Yu; Li, Shu-Hui; Gao, Po; Zhang, Jin-Hui; Yan, Peng-Fei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o281 - o282
• a: 10.338 ± 0.002 Å
• b: 12.012 ± 0.002 Å
• c: 12.065 ± 0.002 Å
• α: 90°
• β: 93.39 ± 0.03°
• γ: 90°
• Cell volume: 1495.6 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes