Crystallography Open Database

Information card for entry 1512107

Preview

Coordinates	1512107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 O
Calculated formula	C21 H16 N2 O
SMILES	O=c1n(Cc2ccccc2)c(nc2c1cccc2)c1ccccc1
Title of publication	Oxidative radical skeletal rearrangement induced by molecular oxygen: synthesis of quinazolinones.
Authors of publication	Wang, Yi-Feng; Zhang, Feng-Lian; Chiba, Shunsuke
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2842 - 2845
a	9.8881 ± 0.0008 Å
b	29.449 ± 0.003 Å
c	11.4581 ± 0.0011 Å
α	90°
β	112.371 ± 0.003°
γ	90°
Cell volume	3085.4 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.0905
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1512107.cif
87237	2013-07-14	cif/ Adding structures of 1512107 via cif-deposit CGI script.	1512107.cif