Crystallography Open Database

Information card for entry 1512240

Preview

Coordinates	1512240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N2 O
Calculated formula	C12 H10 N2 O
SMILES	COc1cccn2c1c1ccccc1n2
Title of publication	Pd-Catalyzed Tandem C-H Azidation and N-N Bond Formation of Arylpyridines: A Direct Approach to Pyrido[1,2-b]indazoles.
Authors of publication	Zheng, Qing-Zhong; Feng, Peng; Liang, Yu-Feng; Jiao, Ning
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	4262 - 4265
a	7.1859 ± 0.0013 Å
b	28.69 ± 0.005 Å
c	15.074 ± 0.003 Å
α	90°
β	110.274 ± 0.008°
γ	90°
Cell volume	2915.2 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0615
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1512240.cif
87944	2013-08-27	cif/ Adding structures of 1512240 via cif-deposit CGI script.	1512240.cif