Crystallography Open Database

Information card for entry 1512109

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Structure parameters

Formula	C25 H18 N2 O
Calculated formula	C25 H18 N2 O
SMILES	O=c1n(Cc2ccccc2)c(nc2c1ccc1c2cccc1)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	9.7108 ± 0.0008 Å
b	32.689 ± 0.004 Å
c	12.1744 ± 0.0013 Å
α	90°
β	113.434 ± 0.003°
γ	90°
Cell volume	3545.8 ± 0.7 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1257
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512109.cif
176729	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.	1512109.cif
87239	2013-07-14	cif/ Adding structures of 1512109 via cif-deposit CGI script.	1512109.cif