Crystallography Open Database

Information card for entry 4030707

Preview

Coordinates	4030707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O4 S
Calculated formula	C18 H19 N O4 S
SMILES	C(c1ccccc1)N(/C=C/C(=O)OC)S(=O)(=O)c1ccc(cc1)C
Title of publication	Aza-Wacker-Type Reaction between Electron-Deficient Olefins and N-Alkylsulfonamides.
Authors of publication	Hu, Huayou; Tian, Jiaxin; Liu, Yun; Liu, Yong; Shi, Fei; Wang, Xiang; Kan, Yuhe; Wang, Chao
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	5
Pages of publication	2842 - 2847
a	9.167 ± 0.006 Å
b	20.155 ± 0.014 Å
c	10.011 ± 0.007 Å
α	90°
β	105.418 ± 0.016°
γ	90°
Cell volume	1783 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1175
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4030707.cif
134836	2015-04-04	cif/ Updating files of 4030707, 4030708 Original log message: Adding full bibliography for 4030707--4030708.cif.	4030707.cif
132335	2015-02-24	cif/ Adding structures of 4030707 via cif-deposit CGI script.	4030707.cif