Information card for entry 2011009

Structure parameters

• Common name: Haperforin D
• Chemical name: methyl 6'-furanoyl-3-hydroxy-4,4,3',6',7a'-pentamethylperhydro-4H-furo[2,1-c]- pyran-2-spiro-1'-perhydroisobenzofuran-7'-spiro-2''-oxirane-3''-carboxylate
• Formula: C27 H34 O10
• Calculated formula: C27 H34 O10
• SMILES: [C@@]12([C@@H]([C@@H]3C(C)(C)OC(=O)C[C@@H]3O1)O)[C@@]1([C@@H]([C@@H](C)O2)CC[C@]([C@@]21[C@@H](C(=O)OC)O2)(C(=O)c1cocc1)C)C
• Title of publication: New limonoids from <i>Harrisonia perforata</i> (Blanco) Merr.
• Authors of publication: Chiaroni, Angèle; Riche, Claude; Khuong-Huu, Qui; Nguyen-Ngoc, Hanh; Nguyen-Viet, Kinh; Khuong-Huu, Françoise
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 711 - 713
• a: 10.148 ± 0.005 Å
• b: 11.225 ± 0.007 Å
• c: 11.356 ± 0.008 Å
• α: 90°
• β: 99.44 ± 0.02°
• γ: 90°
• Cell volume: 1276.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections: 1.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes