Crystallography Open Database

Information card for entry 1540553

Preview

Coordinates	1540553.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(2-methylbut-3-en-1-yl)-N-(4-nitrobenzenesulfonyl)-2-methoxyaniline
Formula	C18 H20 N2 O5 S
Calculated formula	C18 H20 N2 O5 S
SMILES	c1(c(cccc1)OC)N(C[C@H](C)C=C)S(=O)(=O)c1ccc(cc1)N(=O)=O
Title of publication	Diene hydroaminomethylation via ruthenium-catalyzed C‒C bond forming transfer hydrogenation: beyond carbonylation
Authors of publication	Oda, Susumu; Franke, Jana; Krische, Michael J.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	136
a	6.7708 ± 0.0003 Å
b	15.0499 ± 0.0006 Å
c	18.2635 ± 0.0007 Å
α	90°
β	98.942 ± 0.004°
γ	90°
Cell volume	1838.43 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.043
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175938 (current)	2016-02-05	cif/ Updating files of 1540553 Original log message: Adding full bibliography for 1540553.cif.	1540553.cif
170377	2015-11-18	cif/ Adding structures of 1540553 via cif-deposit CGI script.	1540553.cif