Crystallography Open Database

Information card for entry 7156812

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Coordinates	7156812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N3 O S
Calculated formula	C18 H17 N3 O S
Title of publication	Nickel(ii)-catalyzed C(sp<sup>2</sup>)-H sulfuration/annulation with elemental sulfur: selective access to benzoisothiazolones.
Authors of publication	Guo, Jun-Ru; Gong, Jun-Fang; Song, Mao-Ping
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	20
Pages of publication	5029 - 5037
a	12.3938 ± 0.0004 Å
b	14.5761 ± 0.0008 Å
c	18.8153 ± 0.0011 Å
α	79.216 ± 0.005°
β	89.365 ± 0.004°
γ	75.485 ± 0.004°
Cell volume	3230.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.2182
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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