Crystallography Open Database

Information card for entry 4027064

Preview

Coordinates	4027064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N3 O
Calculated formula	C11 H11 N3 O
Title of publication	Synthesis of 2,4-Diaminoquinazolines and Tricyclic Quinazolines by Cascade Reductive Cyclization of Methyl N-Cyano-2-nitrobenzimidates
Authors of publication	Ping Yin; Nan Liu; Yu-Xing Deng; Yue Chen; Yong Deng; Ling He
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2649 - 2658
a	5.80481 ± 0.00014 Å
b	14.0954 ± 0.0004 Å
c	11.0624 ± 0.0003 Å
α	90°
β	93.634 ± 0.002°
γ	90°
Cell volume	903.32 ± 0.04 Å³
Cell temperature	150.1 K
Ambient diffraction temperature	150.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027064.cif
81132	2013-04-14	cif/ Adding structures of 4027064 via cif-deposit CGI script.	4027064.cif