Crystallography Open Database

Information card for entry 4028570

Preview

Coordinates	4028570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H63 Cl2 N8 O16
Calculated formula	C47 H63 Cl2 N8 O16
SMILES	Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].c1cc2C[NH2+]CCN3CC[NH2+]Cc4ccc(cc4)OCC(=O)NCc4c(C)c(CNC(=O)COc1cc2)c(C)c(CNC(=O)COc1ccc(C[NH2+]CC3)cc1)c4C.O.N#CC.O
Title of publication	Synthesis of a Preorganized Hybrid Macrobicycle with Distinct Amide and Amine Clefts: Tetrahedral versus Spherical Anions Binding Studies
Authors of publication	Subrata Saha; Bidyut Akhuli; Sourav Chakraborty; Pradyut Ghosh
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8759 - 8765
a	20.207 ± 0.0019 Å
b	16.6727 ± 0.0016 Å
c	31.039 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10457.2 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
178464 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/85.	4028570.cif
94768	2014-01-27	cif/ Adding structures of 4028570 via cif-deposit CGI script.	4028570.cif