Crystallography Open Database

Information card for entry 7115499

Preview

Coordinates	7115499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O4 S
Calculated formula	C14 H14 N2 O4 S
SMILES	S(=O)(=O)(Nc1c(N(=O)=O)cc(cc1)C)c1ccc(cc1)C
Title of publication	Direct oxidative nitration of aromatic sulfonamides under mild conditions
Authors of publication	Ying-Xiu Li; Lian-Hua Li; Yan-Fang Yang; Hui-Liang Hua; Xiao-Biao Yan; Lian-Biao Zhao; Jin-Bang Zhang; Fa-Jin Ji; Yong-Min Liang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	9936
a	7.277 ± 0.002 Å
b	9.1288 ± 0.0018 Å
c	11.6854 ± 0.0014 Å
α	92.665 ± 0.013°
β	97.218 ± 0.015°
γ	107.79 ± 0.02°
Cell volume	730.3 ± 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	0.0727
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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