Crystallography Open Database

Information card for entry 1505903

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Structure parameters

Common name	deoxycholate anion receptor1
Formula	C45 H60 Br2 Cl6 N4 O8
Calculated formula	C45 H60 Br2 Cl6 N4 O8
SMILES	[Br-].[Br-].O=C1O[C@@H]2[C@]3([C@H]([C@@H]4CC[C@@H]5C[C@H](OC(=O)C[n+]6cn(Cc7cccc(c7)Cn7c[n+](cc7)C1)cc6)CC[C@]5(C)[C@H]4C2)CC[C@@H]3[C@H](C)CCC(=O)OC)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O.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	13.409 ± 0.002 Å
b	13.645 ± 0.002 Å
c	14.854 ± 0.002 Å
α	90°
β	103.485 ± 0.002°
γ	90°
Cell volume	2642.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505903.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505903.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505903.cif
47839	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505903 via cif-deposit CGI script.	1505903.cif