Information card for entry 2012547

Structure parameters

• Common name: ginkgolide A monohydrate
• Chemical name: (1R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS) 3- (1,1dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-9H-1,7a- (epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3b]furo[3',2':3,4] cyclopenta[1,2-d]furan-5,9,12(4H)-trione monohydrate
• Formula: C20 H26 O10
• Calculated formula: C20 H26 O10
• SMILES: O[C@]12[C@@H](OC(=O)[C@H]2C)C[C@@]23[C@]41O[C@@H]1OC(=O)[C@H](O)[C@]31[C@@H](C[C@H]2OC4=O)C(C)(C)C.O
• Title of publication: Three ginkgolide hydrates from <i>Ginkgo biloba</i> L.: ginkgolide A monohydrate, ginkgolide C sesquihydrate and ginkgolide J dihydrate, all determined at 120K
• Authors of publication: Jianping, Zhao; Muhammad, Ilias; Dunbar, D. Chuck; Khan, Ikhlas A.; Fischer, Nikolaus H.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o195 - o198
• a: 8.931 ± 0.002 Å
• b: 12.338 ± 0.002 Å
• c: 17.779 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1959.1 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.036
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes