Information card for entry 2011008

Structure parameters

• Common name: Haperforine B1
• Chemical name: methyl 4-(3,6-dihydro-2,2-dimethyl-6-oxo-2H-pyran-3-ylideneacetyl)-8- furanoyl-5-(1-hydroxyethyl)-4,8-dimethyl-1-oxaspiro[2.5]octane-2-carboxylate
• Formula: C27 H32 O9
• Calculated formula: C27 H32 O9
• SMILES: C(=O)(/C=C1/C(C)(C)OC(=O)C=C1)[C@@]1([C@@H]([C@@H](C)O)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: 12.216 ± 0.004 Å
• b: 12.463 ± 0.005 Å
• c: 16.781 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2554.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0516
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No