Crystallography Open Database

Information card for entry 2018641

2018640 << 2018641 >> 2018642

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Structure parameters

Chemical name	(<i>S</i>)-(-)-4-Fluoro-<i>N</i>-(1-hydroxypropan-2-yl)isoquinoline-5- sulfonamide
Formula	C12 H13 F N2 O3 S
Calculated formula	C12 H13 F N2 O3 S
SMILES	c1ncc(c2c(cccc12)S(=O)(=O)N[C@@H](C)CO)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	18.907 ± 0.008 Å
b	7.543 ± 0.003 Å
c	9.173 ± 0.004 Å
α	90°
β	101.88 ± 0.03°
γ	90°
Cell volume	1280.2 ± 0.9 Å³
Cell temperature	292 K
Ambient diffraction temperature	292 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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