Crystallography Open Database

Information card for entry 8106261

Preview

Coordinates	8106261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 N2 O S
Calculated formula	C9 H8 N2 O S
Title of publication	Crystal structure of 3-methyl-2,3-dihydro-2-thioxoquinazolin-4(1H)-one, C9H8N2OS
Authors of publication	Wu, Hao; Zong, Hai-Tao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	685 - 686
a	24.273 ± 0.005 Å
b	9.026 ± 0.002 Å
c	8.2852 ± 0.0019 Å
α	90°
β	108.818 ± 0.004°
γ	90°
Cell volume	1718.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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