Crystallography Open Database

Information card for entry 2011963

2011962 << 2011963 >> 2011964

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Coordinates	2011963.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(-)-3,6-Dioxo-5β-cholanic acid
Formula	C24 H37 O4.5
Calculated formula	C24 H36.5 O4.5
SMILES	O=C1CC[C@]2([C@@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CC[C](O)O)C)C.O
Title of publication	({-})-3,6-Dioxo-5β-cholanic acid: hydrogen bonding in the hemihydrate of a steroidal diketo acid
Authors of publication	Thompson, Hugh W.; Lalancette, Roger A.; Brunskill, Andrew P. J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	5
Pages of publication	632 - 633
a	13.144 ± 0.003 Å
b	7.75 ± 0.002 Å
c	22.415 ± 0.005 Å
α	90°
β	100.87 ± 0.01°
γ	90°
Cell volume	2242.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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