Crystallography Open Database

Information card for entry 2006296

2006295 << 2006296 >> 2006297

Preview

Coordinates	2006296.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6α,7β-dihydroxyvouacapan-17β-oic acid
Formula	C20 H28 O5
Calculated formula	C20 H28 O5
SMILES	O[C@@H]1[C@@H](O)[C@@H]2C(CCC[C@]2([C@H]2[C@H]1[C@H](c1c(occ1)C2)C(=O)O)C)(C)C
Title of publication	6α,7β-Dihydroxyvouacapan-17β-oic Acid
Authors of publication	Ruggiero, Silvana Guilardi; Rodrigues, Bernardo Lages; Fernandes, Nelson Goncalves; Stefani, Guglielmo Marconi; Veloso, Dorila Pilo
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	7
Pages of publication	982 - 984
a	8.293 ± 0.001 Å
b	9.589 ± 0.002 Å
c	22.698 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1805 ± 0.5 Å³
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	0.075
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for all reflections	0.1581
Weighted residual factors for significantly intense reflections	0.1357
Goodness-of-fit parameter for all reflections	1.216
Goodness-of-fit parameter for significantly intense reflections	1.215
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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