Crystallography Open Database

Information card for entry 7224317

Preview

Structure parameters

Formula	C12 H14 N2 O
Calculated formula	C12 H14 N2 O
SMILES	O=C1NC2(Nc3c1cccc3)CCCC2
Title of publication	Synthesis of 2,3-dihydroquinazolinones and quinazolin-4(3H)-one catalyzed by Graphene Oxide nanosheets in aqueous medium: “on-water” synthesis accompanied by carbocatalysis and selective C-C bond cleavage
Authors of publication	Das, Asish R.; Kausar, Nazia; Roy, Indranil; Chattopadhyay, Dipankar
Journal of publication	RSC Adv.
Year of publication	2016
a	10.318 ± 0.0016 Å
b	12.0004 ± 0.0019 Å
c	16.682 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2065.6 ± 0.6 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	0.0698
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1957
Weighted residual factors for all reflections included in the refinement	0.2052
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224317.cif
176750	2016-02-19	cif/ Adding structures of 7224316, 7224317, 7224318 via cif-deposit CGI script.	7224317.cif