Crystallography Open Database

Information card for entry 1503635

Preview

Coordinates	1503635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2
Calculated formula	C16 H12 N2
SMILES	n1c(cnc(c1)c1ccccc1)c1ccccc1
Title of publication	Modular synthesis of oxazolines and their derivatives.
Authors of publication	Mei, Luo; Hai, Zhang Jia; Jie, Sun; Ming, Zhou Shi; Hao, Yin; Liang, Hu Ke
Journal of publication	Journal of combinatorial chemistry
Year of publication	2009
Journal volume	11
Journal issue	2
Pages of publication	220 - 227
a	13.466 ± 0.005 Å
b	5.758 ± 0.002 Å
c	7.713 ± 0.003 Å
α	90°
β	93.049 ± 0.009°
γ	90°
Cell volume	597.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0879
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	1503635.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503635.cif
38823	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503635 via cif-deposit CGI script.	1503635.cif