Crystallography Open Database

Information card for entry 1505904

Preview

Coordinates	1505904.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	deoxycholate anion receptor2
Formula	C43 H60 Br2 N4 O7.5
Calculated formula	C43 H60 Br2 N4 O7.5
SMILES	O.C1c2ccc(cc2)Cn2c[n+](cc2)CC(=O)O[C@@H]2[C@]3([C@H]([C@@H]4CC[C@@H]5C[C@H](OC(=O)C[n+]6cn1cc6)CC[C@]5(C)[C@H]4C2)CC[C@@H]3[C@H](C)CCC(=O)OC)C.[Br-].[Br-].O
Title of publication	Novel bile acid-based cyclic bisimidazolium receptors for anion recognition.
Authors of publication	Khatri, Vijay K.; Upreti, Shailesh; Pandey, Pramod S.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	9
Pages of publication	1755 - 1758
a	27.172 ± 0.005 Å
b	8.5342 ± 0.0016 Å
c	23.688 ± 0.004 Å
α	90°
β	121.809 ± 0.003°
γ	90°
Cell volume	4668 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1259
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1505904.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505904.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505904.cif
47840	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505904 via cif-deposit CGI script.	1505904.cif