Crystallography Open Database

Information card for entry 1540741

Preview

Coordinates	1540741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 N2
Calculated formula	C14 H10 N2
SMILES	n1nc2c(cc1c1ccccc1)cccc2
Title of publication	Multicomponent Coupling Cyclization Access to Cinnolines via in Situ Generated Diazene with Arynes, and α-Bromo Ketones.
Authors of publication	Shu, Wen-Ming; Ma, Jun-Rui; Zheng, Kai-Lu; Wu, An-Xin
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	196 - 199
a	6.163 ± 0.002 Å
b	13.541 ± 0.005 Å
c	12.998 ± 0.005 Å
α	90°
β	101.222 ± 0.006°
γ	90°
Cell volume	1064 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1048
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2296
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
175817 (current)	2016-02-04	cif/ Updating files of 1540741 Original log message: Adding full bibliography for 1540741.cif.	1540741.cif
171832	2016-01-01	cif/ Adding structures of 1540741 via cif-deposit CGI script.	1540741.cif