Crystallography Open Database

Information card for entry 4509939

Preview

Coordinates	4509939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H40 O5
Calculated formula	C24 O5
SMILES	O[C@@H]1C[C@@H]2C[C@@H](CC[C@@]2([C@@H]2[C@@H]1[C@H]1[C@]([C@@H](O)C2)([C@H](CC1)[C@H](C)CCC(=O)O)C)C)O
Title of publication	Hydrophobic Tetramer Structures of Cholic Acid
Authors of publication	Wang, Xudong; Li, Chenxi; Duan, Yueqin; Lu, Yan
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	23
a	40.334 ± 0.005 Å
b	7.7289 ± 0.0009 Å
c	15.6202 ± 0.0018 Å
α	90°
β	90.602 ± 0.003°
γ	90°
Cell volume	4869.1 ± 1 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	0.382
Residual factor for significantly intense reflections	0.3699
Weighted residual factors for significantly intense reflections	0.7092
Weighted residual factors for all reflections included in the refinement	0.7275
Goodness-of-fit parameter for all reflections included in the refinement	3.241
Diffraction radiation wavelength	0.8856 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179635 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99.	4509939.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4509939.cif
104136	2014-03-10	cif/ Adding structures of 4509939 via cif-deposit CGI script.	4509939.cif