Crystallography Open Database

Information card for entry 7203853

7203852 << 7203853 >> 7203854

Preview

Coordinates	7203853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H49 N O8 S
Calculated formula	C26 H42 N O8 S
SMILES	C1C[C@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])C)O)O.O.O
Title of publication	On the role of hydronium ions in the protonated micellar aggregates of bile salts
Authors of publication	Sofia Candeloro De Sanctis; Angelo A. D'Archivio; Luciano Galantini; Enrico Gavuzzo; Edoardo Giglio
Journal of publication	J. Chem. Soc., Perkin Trans. 2
Year of publication	2000
Journal issue	2
Pages of publication	403 - 407
a	9.965 ± 0.001 Å
b	8.132 ± 0.001 Å
c	17.301 ± 0.002 Å
α	90°
β	90.9 ± 0.01°
γ	90°
Cell volume	1401.8 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7203853.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.	7203853.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7203853.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203853.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203853.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7203853.cif