Crystallography Open Database

Information card for entry 7160191

Preview

Coordinates	7160191.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'rac-(R)-4-hydroxy-4-methyl-3-phenyl-3,4-dihydroquinazoline-2(1H)-thione, dmso solvate'
Formula	C17 H20 N2 O2 S2
Calculated formula	C17 H20 N2 O2 S2
Title of publication	Solvent-free and Catalyst-free Reaction of o-Amino Benzophenone with Aryl Isothiocyanates: Expedient Access to Congested 4-Phenyl-4-Hydroxyquinazolin-2-thione Derivatives
Authors of publication	Nguyen, Le Anh; Nguyen, Thi Thu Tram; Ngo, Quoc Anh; Retailleau, Pascal; Nguyen, Thanh Binh
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
a	12.4378 ± 0.0007 Å
b	7.5087 ± 0.0005 Å
c	19.5257 ± 0.0011 Å
α	90°
β	96.794 ± 0.005°
γ	90°
Cell volume	1810.73 ± 0.19 Å³
Cell temperature	292.46 ± 0.15 K
Ambient diffraction temperature	292.46 ± 0.15 K
Number of distinct elements	5
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	0.0533
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.0824
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
295674 (current)	2024-10-30	cif/ Adding structures of 7160191 via cif-deposit CGI script.	7160191.cif