Crystallography Open Database

Information card for entry 1503898

Preview

Coordinates	1503898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 N4 O2.5
Calculated formula	C12 H19 N4 O2.5
SMILES	N12[C@@H](CCC2)COCc2cnnn2CCCC1=O.O
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	11.0654 ± 0.001 Å
b	7.8055 ± 0.0007 Å
c	14.9411 ± 0.0013 Å
α	90°
β	99.899 ± 0.002°
γ	90°
Cell volume	1271.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0322
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0838
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503898.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503898.cif
39180	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503897, 1503898, 1503899 via cif-deposit CGI script.	1503898.cif