Crystallography Open Database

Information card for entry 1503897

Preview

Coordinates	1503897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 N4 O2
Calculated formula	C11 H18 N4 O2
SMILES	O=C1N(CCOCc2nnn(CCCC1)c2)C
Title of publication	Accessing skeletal diversity using catalyst control: formation of n and n + 1 macrocyclic triazole rings.
Authors of publication	Kelly, Ann Rowley; Wei, Jingqiang; Kesavan, Sarathy; Marié, Jean-Charles; Windmon, Nicole; Young, Damian W.; Marcaurelle, Lisa A.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2257 - 2260
a	9.7231 ± 0.0008 Å
b	9.0749 ± 0.0007 Å
c	13.0834 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1154.43 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176729 (current)	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.	1503897.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503897.cif
39180	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503897, 1503898, 1503899 via cif-deposit CGI script.	1503897.cif