Crystallography Open Database

Information card for entry 1516099

Preview

Coordinates	1516099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O
Calculated formula	C23 H20 N2 O
SMILES	O(c1ccc(c2nc(n(c2)Cc2ccccc2)c2ccccc2)cc1)C
Title of publication	CuI/BF3·Et2O cocatalyzed aerobic dehydrogenative reactions of ketones with benzylamines: facile synthesis of substituted imidazoles.
Authors of publication	Cai, Zhong-Jian; Wang, Shun-Yi; Ji, Shun-Jun
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	6068 - 6071
a	6.4088 ± 0.0019 Å
b	17.279 ± 0.005 Å
c	8.579 ± 0.003 Å
α	90°
β	101.67 ± 0.006°
γ	90°
Cell volume	930.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0486
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.7107 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.	1516099.cif
113737	2014-05-13	cif/ Adding structures of 1516099 via cif-deposit CGI script.	1516099.cif