Crystallography Open Database

Information card for entry 1551249

Preview

Coordinates	1551249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 F2 N O S
Calculated formula	C8 H5 F2 N O S
SMILES	S1c2c(NC(=O)C1(F)F)cccc2
Title of publication	S8-Catalyzed Triple Cleavage of Bromodifluoro Compounds for the Assembly of N-containing Heterocycles
Authors of publication	Deng, Shuilin; Chen, Haohua; Ma, Xingxing; Zhou, Yao; Yang, Kai; Lan, Yu; Song, Qiuling
Journal of publication	Chemical Science
Year of publication	2019
a	6.9739 ± 0.0006 Å
b	16.0078 ± 0.0017 Å
c	7.5851 ± 0.0008 Å
α	90°
β	98.787 ± 0.009°
γ	90°
Cell volume	836.84 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1044
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2058
Weighted residual factors for all reflections included in the refinement	0.2188
Goodness-of-fit parameter for all reflections included in the refinement	1.396
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

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