Crystallography Open Database

Information card for entry 1514136

Preview

Coordinates	1514136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H37 N7 O10
Calculated formula	C46 H37 N7 O10
SMILES	O1c2ccc3c(cccc3)c2c2c3ccccc3ccc2OCC(=O)Nc2nc(NC(=O)c3cc(C(=O)Nc4nc(NC(=O)C1)ccc4)cc(N(=O)=O)c3)ccc2.O(C(=O)C)CC
Title of publication	Selective anion sensing by chiral macrocyclic receptors with multiple hydrogen-bonding sites
Authors of publication	Ema, Tadashi; Okuda, Keiichi; Watanabe, Sagiri; Yamasaki, Takayuki; Minami, Tsuyoshi; Esipenko, Nina A.; Anzenbacher, Jr, Pavel
Journal of publication	Organic Letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1302 - 1305
a	10.0375 ± 0.001 Å
b	41.669 ± 0.003 Å
c	10.5117 ± 0.0009 Å
α	90°
β	110.473 ± 0.004°
γ	90°
Cell volume	4118.8 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Duplicate of	1513822
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218603 (current)	2019-09-20	cif/1/51/ Marked entry 1514136 as a duplicate of entry 1513822.	1514136.cif
218602	2019-09-20	cif/1/51/ Updated bibliographic information in entries 1513821-1513822, 1514136.	1514136.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.	1514136.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1514136.cif
108256	2014-03-29	cif/ Adding structures of 1514136 via cif-deposit CGI script.	1514136.cif