Crystallography Open Database

Information card for entry 2018640

2018639 << 2018640 >> 2018641

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Structure parameters

Chemical name	4-Fluoroisoquinoline-5-sulfonyl chloride
Formula	C9 H5 Cl F N O2 S
Calculated formula	C9 H5 Cl F N O2 S
SMILES	c1ncc(c2c(cccc12)S(=O)(=O)Cl)F
Title of publication	Three derivatives of 4-fluoro-5-sulfonylisoquinoline
Authors of publication	Ohba, Shigeru; Gomi, Noriaki; Ohgiya, Tadaaki; Shibuya, Kimiyuki
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	10
Pages of publication	o427 - o430
a	8.07 ± 0.003 Å
b	15.353 ± 0.003 Å
c	7.789 ± 0.002 Å
α	90°
β	96.08 ± 0.03°
γ	90°
Cell volume	959.6 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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