Crystallography Open Database

Information card for entry 2011009

2011008 << 2011009 >> 2011010

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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 Å³
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 F_obs	Yes

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