Crystallography Open Database

Information card for entry 4028569

Preview

Coordinates	4028569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H65 N7 O11
Calculated formula	C47 H65 N7 O11
SMILES	c1c2ccc(CNCCN3CCNCc4ccc(cc4)OCC(=O)NCc4c(c(c(c(c4C)CNC(=O)COc4ccc(CNCC3)cc4)C)CNC(=O)CO2)C)c1.O.OC.OC.O.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	11.684 ± 0.004 Å
b	13.811 ± 0.005 Å
c	16.664 ± 0.006 Å
α	106.936 ± 0.012°
β	94.523 ± 0.012°
γ	103.162 ± 0.013°
Cell volume	2474.2 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1448
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.2467
Weighted residual factors for all reflections included in the refinement	0.2988
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4028569.cif
94767	2014-01-27	cif/ Adding structures of 4028569 via cif-deposit CGI script.	4028569.cif