Crystallography Open Database

Information card for entry 8106686

Preview

Coordinates	8106686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2 O S
Calculated formula	C15 H12 N2 O S
SMILES	S=C1N(C(=O)c2c(N1)cccc2)Cc1ccccc1
Title of publication	Crystal structure of 3-benzyl-2,3-dihydro-2-thioxoquinazolin-4(1H)-one, C15H12N2OS
Authors of publication	Yan, Ling-Ling; Cai, Hong-Xin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	5
Pages of publication	811 - 812
a	6.4172 ± 0.0006 Å
b	9.7237 ± 0.001 Å
c	10.5031 ± 0.001 Å
α	84.838 ± 0.002°
β	87.561 ± 0.002°
γ	78.557 ± 0.002°
Cell volume	639.54 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0433
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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