Crystallography Open Database

Information card for entry 7113858

Preview

Coordinates	7113858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H65 N5 O7 S
Calculated formula	C43 H65 N5 O7 S
SMILES	[C@H]1(CC[C@@]2([C@H]3C[C@@H]([C@@]4([C@H](CC[C@H]4[C@@H]3[C@@H](C[C@@H]2C1)NC(=O)Nc1ccccc1)[C@@H](CCC(=O)OC)C)C)NC(=O)Nc1ccccc1)C)[N+](C)(C)C.CS(=O)(=O)[O-]
Title of publication	Perturbing the Hofmeister series: a steroid-based anion receptor with preorganised quaternary ammonium and H-bond donor groups
Authors of publication	Sisson, Adam L.; Clare, John P.; Taylor, Luke H.; Charmant, Jonathan P. H.; Davis, Anthony P.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	17
Pages of publication	2246 - 2247
a	15.084 ± 0.006 Å
b	15.853 ± 0.004 Å
c	18.043 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4315 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103861
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210613 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103861, 7113858. Marking entry 7113858 as a duplicate of entry 7103861.	7113858.cif
180252	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38.	7113858.cif
115312	2014-06-03	cif/ Adding structures of 7113858 via cif-deposit CGI script.	7113858.cif