Crystallography Open Database

Information card for entry 4116789

Preview

Coordinates	4116789.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cholic acid 4-fluoropropiophenone clathrate
Chemical name	3αlpha,7αlpha,12αlpha-trihydroxy-5βeta-cholan-24-oic acid 4-fluoropropiophenone clathrate
Formula	C33 H49 F O6
Calculated formula	C33 H49 F O6
SMILES	C1C[C@H](C[C@H]2C[C@H]([C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)O)O)O.O=C(c1ccc(F)cc1)CC
Title of publication	Generation of Chirality in Guest Aromatic Ketones Included in the Crystals of Steroidal Bile Acids
Authors of publication	Maria Gdaniec; Tadeusz Połoński
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	7353 - 7354
a	16.668 ± 0.003 Å
b	8.15 ± 0.004 Å
c	12.064 ± 0.002 Å
α	90°
β	113.24 ± 0.02°
γ	90°
Cell volume	1505.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for all reflections	0.1356
Weighted residual factors for significantly intense reflections	0.1016
Goodness-of-fit parameter for all reflections	1.055
Goodness-of-fit parameter for significantly intense reflections	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116789.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116789.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116789.cif
72957	2013-02-04	cif/ Adding structures of 4116789 via cif-deposit CGI script.	4116789.cif