Crystallography Open Database

Information card for entry 2012427

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Structure parameters

Common name	(+)-4-Pregnen-3-one-20β-carboxylic acid
Chemical name	(+)-4-Pregnen-3-one-20β-carboxylic acid
Formula	C22 H32 O3
Calculated formula	C22 H32 O3
SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)C(=O)O)C)C
Title of publication	(+)-3-Oxo-4-pregnene-20β-carboxylic acid: catemeric hydrogen bonding in a steroidal keto acid
Authors of publication	Thompson, Hugh W.; Lalancette, Roger A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	1
Pages of publication	o22 - o23
a	9.684 ± 0.003 Å
b	27.325 ± 0.007 Å
c	7.281 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1926.7 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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