Crystallography Open Database

Information card for entry 1503377

Preview

Coordinates	1503377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 N3 O
Calculated formula	C19 H13 N3 O
SMILES	c1ccccc1c1cc(=O)c2ccccc2n1c1cncnc1
Title of publication	Palladium-catalyzed tandem amination reaction for the synthesis of 4-quinolones.
Authors of publication	Zhao, Tiankun; Xu, Bin
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	212 - 215
a	7.0652 ± 0.0011 Å
b	20.188 ± 0.003 Å
c	21.214 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3025.8 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1049
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
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.	1503377.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503377.cif
37251	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503377 via cif-deposit CGI script.	1503377.cif