Crystallography Open Database

Information card for entry 7157440

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Coordinates	7157440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 S
Calculated formula	C22 H18 N2 S
Title of publication	Three-component synthesis of 1,4-benzothiazines via iodide-catalyzed aerobic C-H sulfuration with elemental sulfur.
Authors of publication	Jiang, Jingjing; Tuo, Xiaolong; Fu, Zhuquan; Huang, Huawen; Deng, Guo-Jun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	17
Pages of publication	3234 - 3238
a	9.768 ± 0.002 Å
b	5.0226 ± 0.001 Å
c	17.193 ± 0.003 Å
α	90°
β	95.43 ± 0.03°
γ	90°
Cell volume	839.7 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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