Crystallography Open Database

Information card for entry 1506008

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Structure parameters

Formula	C14 H20 N4 O2
Calculated formula	C14 H20 N4 O2
SMILES	O=C1NCCCN(CCCNC(=O)c2nc1ccc2)C
Title of publication	Anion binding to monotopic and ditopic macrocyclic amides.
Authors of publication	Korendovych, Ivan V.; Cho, Mimi; Butler, Phillip L.; Staples, Richard J.; Rybak-Akimova, Elena V
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3171 - 3174
a	6.0458 ± 0.0013 Å
b	19.101 ± 0.004 Å
c	12.283 ± 0.002 Å
α	90°
β	104.201 ± 0.004°
γ	90°
Cell volume	1375.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1567
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	0.772
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.	1506008.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.	1506008.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506008.cif
47923	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506007, 1506008, 1506009, 1506010 via cif-deposit CGI script.	1506008.cif