Crystallography Open Database

Information card for entry 1518704

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Structure parameters

Formula	C19 H14 N2
Calculated formula	C19 H14 N2
SMILES	N(c1c2ccccc2nc2c1cccc2)c1ccccc1
Title of publication	Diverse Tandem Cyclization Reactions of o-Cyanoanilines and Diaryliodonium Salts with Copper Catalyst for the Construction of Quinazolinimine and Acridine Scaffolds.
Authors of publication	Pang, Xinlong; Chen, Chao; Su, Xiang; Li, Ming; Wen, Lirong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6228
a	13.144 ± 0.006 Å
b	8.737 ± 0.004 Å
c	12.237 ± 0.004 Å
α	90°
β	92.09 ± 0.03°
γ	90°
Cell volume	1404.4 ± 1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1146
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518704.cif
176729	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.	1518704.cif
131314	2015-02-07	cif/ Adding structures of 1518704 via cif-deposit CGI script.	1518704.cif