Crystallography Open Database

Information card for entry 7154306

Preview

Coordinates	7154306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O S
Calculated formula	C16 H12 N2 O S
SMILES	S1c2c(N(C#N)C(=C1)c1ccccc1)ccc(OC)c2
Title of publication	Copper-catalyzed ring expansion of 2-aminobenzothiazoles with alkynyl carboxylic acids to 1,4-benzothiazines.
Authors of publication	Qiu, Jing-Wen; Hu, Bo-Lun; Zhang, Xing-Guo; Tang, Ri-Yuan; Zhong, Ping; Li, Jin-Heng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	10
Pages of publication	3122 - 3127
a	4.1231 ± 0.0013 Å
b	16.176 ± 0.005 Å
c	10.044 ± 0.003 Å
α	90°
β	94.086 ± 0.007°
γ	90°
Cell volume	668.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.265
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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