Crystallography Open Database

Information card for entry 4034983

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Structure parameters

Formula	C16 H15 N O4 S
Calculated formula	C16 H15 N O4 S
SMILES	Cc1ccc(cc1)S(=O)(=O)CC(=C\N(=O)=O)/c1ccccc1
Title of publication	Allylic C-S Bond Construction through Metal-Free Direct Nitroalkene Sulfonation.
Authors of publication	Lei, Xue; Zheng, Lei; Zhang, Chuanxin; Shi, Xiaodong; Chen, Yunfeng
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	1772 - 1778
a	5.6914 ± 0.0009 Å
b	7.7326 ± 0.0012 Å
c	33.904 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1492.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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