Crystallography Open Database

Information card for entry 2018642

2018641 << 2018642 >> 2018643

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Structure parameters

Chemical name	(<i>S</i>)-(-)-4-[(4-Fluoroisoquinolin-5-yl)sulfonyl]-3-methyl-1,4- diazepan-1-ium chloride
Formula	C15 H19 Cl F N3 O2 S
Calculated formula	C15 H19 Cl F N3 O2 S
SMILES	c1ncc(c2c(cccc12)S(=O)(=O)N1[C@@H](C)C[NH2+]CCC1)F.[Cl-]
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	12.379 ± 0.008 Å
b	19.294 ± 0.014 Å
c	6.835 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1632.5 ± 1.9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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