Crystallography Open Database

Information card for entry 2006566

2006565 << 2006566 >> 2006567

Preview

Coordinates	2006566.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6α,7β-dihydroxyvouacapan-17β-lactone
Formula	C20 H26 O4
Calculated formula	C20 H26 O4
SMILES	o1c2C[C@H]3[C@H]4[C@@H](OC(=O)[C@@H]4c2cc1)[C@H](O)[C@H]1C(CCC[C@]31C)(C)C
Title of publication	6α-Hydroxyvouacapan-7β,17β-lactone
Authors of publication	Abrahão-Junior, Odonirio; Gambardella, Maria Teresa do P.; Ruggiero, Silvana Guilardi; Sacramento, Tania Marcia; Stefani, Guglielmo Marconi; Pilo-Veloso, Dorila
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	1508 - 1510
a	7.8937 ± 0.0006 Å
b	10.808 ± 0.002 Å
c	19.523 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1665.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 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	0.2099
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for all reflections	0.1795
Weighted residual factors for significantly intense reflections	0.1099
Goodness-of-fit parameter for all reflections	1.169
Goodness-of-fit parameter for significantly intense reflections	1.109
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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