Crystallography Open Database

Information card for entry 4516008

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Structure parameters

Formula	C10 H5 F3 N4 S
Calculated formula	C10 H5 F3 N4 S
SMILES	Fc1c2c(nc(nc2N)SC)c(F)c(F)c1C#N
Title of publication	Phosphatase CDC25B Inhibitors Produced by Basic Alumina-Supported One-Pot Gram-Scale Synthesis of Fluorinated 2-Alkylthio-4-aminoquinazolines Using Microwave Irradiation.
Authors of publication	Liu, Jin; Wang, Yu-Ling; Zhang, Ji-Hong; Yang, Jian-Shan; Mou, Han-Chuan; Lin, Jun; Yan, Sheng-Jiao
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	4
Pages of publication	4534 - 4544
a	7.2243 ± 0.001 Å
b	8.0299 ± 0.0011 Å
c	9.8872 ± 0.0013 Å
α	110.099 ± 0.002°
β	90.348 ± 0.002°
γ	98.938 ± 0.002°
Cell volume	531 ± 0.13 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	0.0503
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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