Crystallography Open Database

Information card for entry 7158636

Preview

Coordinates	7158636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 F N2 O4 S
Calculated formula	C8 H11 F N2 O4 S
SMILES	FS(=O)(=O)CCn1nc(C(=O)OCC)cc1
Title of publication	A cascade reaction for regioselective construction of pyrazole-containing aliphatic sulfonyl fluorides.
Authors of publication	Yang, Wen-Fei; Shu, Tao; Chen, Hong-Ru; Qin, Hua-Li; Tang, Haolin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	17
Pages of publication	3506 - 3510
a	20.3525 ± 0.0018 Å
b	5.1265 ± 0.0006 Å
c	23.391 ± 0.002 Å
α	90°
β	111.209 ± 0.004°
γ	90°
Cell volume	2275.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.126
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.2077
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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