Crystallography Open Database

Information card for entry 7159048

Preview

Coordinates	7159048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2 O
Calculated formula	C15 H12 N2 O
SMILES	O=c1[nH]c(nc2c1cccc2)c1ccc(cc1)C
Title of publication	Room temperature ligand-free Cu<sub>2</sub>O-H<sub>2</sub>O<sub>2</sub> catalyzed tandem oxidative synthesis of quinazoline-4(3<i>H</i>)-one and quinazoline derivatives.
Authors of publication	Dutta, Nilakshi; Dutta, Bidyutjyoti; Dutta, Apurba; Sarma, Bipul; Sarma, Diganta
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	4
Pages of publication	748 - 753
a	4.803 ± 0.003 Å
b	15.071 ± 0.011 Å
c	17.003 ± 0.012 Å
α	94.37 ± 0.02°
β	93.8 ± 0.02°
γ	97.93 ± 0.02°
Cell volume	1211.8 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3482
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.2078
Goodness-of-fit parameter for all reflections included in the refinement	0.805
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
281572 (current)	2023-03-04	cif/ Updating files of 7159048 Original log message: Adding full bibliography for 7159048.cif.	7159048.cif
280016	2022-12-23	cif/ Adding structures of 7159048 via cif-deposit CGI script.	7159048.cif