Crystallography Open Database

Information card for entry 4030333

Preview

Coordinates	4030333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N3 O
Calculated formula	C20 H14 N3 O
SMILES	O=C1N2N(c3c(C2Nc2ccccc12)cccc3)c1ccccc1
Title of publication	Palladium-Catalyzed Cascade Reaction of 2-Amino-N'-arylbenzohydrazides with Triethyl Orthobenzoates To Construct Indazolo[3,2-b]quinazolinones.
Authors of publication	Yang, Weiguang; Qiao, Rui; Chen, Jiuxi; Huang, Xiaobo; Liu, Miaochang; Gao, Wenxia; Ding, Jinchang; Wu, Huayue
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	482
a	10.534 ± 0.002 Å
b	18.887 ± 0.004 Å
c	8.1159 ± 0.0019 Å
α	90°
β	108.767 ± 0.003°
γ	90°
Cell volume	1528.9 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0738
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030333.cif
130730	2015-02-04	cif/ Updating files of 4030332, 4030333 Original log message: Adding full bibliography for 4030332--4030333.cif.	4030333.cif
128671	2014-12-13	cif/ Adding structures of 4030333 via cif-deposit CGI script.	4030333.cif