Crystallography Open Database

Information card for entry 1512113

Preview

Coordinates	1512113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N3 O
Calculated formula	C20 H15 N3 O
SMILES	c1(c2ccccc2)n(c(=O)c2c(ccnc2)n1)Cc1ccccc1
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	11.6161 ± 0.0003 Å
b	8.1844 ± 0.0002 Å
c	31.4284 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2987.92 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0804
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	1512113.cif
87243	2013-07-14	cif/ Adding structures of 1512113 via cif-deposit CGI script.	1512113.cif