Crystallography Open Database

Information card for entry 7060450

Preview

Coordinates	7060450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N2 O2 S
Calculated formula	C11 H12.5 N2 O2 S
SMILES	s1c(nc(c2cc(OC)ccc2OC)c1)N
Title of publication	Aiding the versatility of simple ammonium ionic liquids by the synthesis of bioactive 1,2,3,4-tetrahydropyrimidine, 2-aminothiazole and quinazolinone derivatives
Authors of publication	Kakati, Praachi; Singh, Preeti; Yadav, Priyanka; Awasthi, Satish Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	15
Pages of publication	6724 - 6738
a	7.2836 ± 0.0004 Å
b	12.247 ± 0.0007 Å
c	13.7125 ± 0.0008 Å
α	75.781 ± 0.005°
β	74.928 ± 0.005°
γ	89.897 ± 0.005°
Cell volume	1142.4 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7060450.cif
264938	2021-05-05	cif/ Updating files of 7060449, 7060450 Original log message: Adding full bibliography for 7060449--7060450.cif.	7060450.cif
263007	2021-03-12	cif/ Adding structures of 7060449, 7060450 via cif-deposit CGI script.	7060450.cif