Information card for entry 2012549

Structure parameters

• Common name: ginkgolide J dihydrate
• Chemical name: (1S,2R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS) 3-(1,1-dimethylethyl) hexahydro-2,4,7b-trihydroxy-8-methyl-9H-1,7a-(epoxymethano)-1H, 6aH-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d] furan-5,9,12(4H)-trione dihydrate
• Formula: C20 H28 O12
• Calculated formula: C20 H28 O12
• 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@@H](O)[C@H]2OC4=O)C(C)(C)C.O.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: 11.403 ± 0.002 Å
• b: 12.95 ± 0.003 Å
• c: 13.646 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2015.1 ± 0.7 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: 0.031
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes