Crystallography Open Database

Information card for entry 4027671

Preview

Coordinates	4027671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N O2 S
Calculated formula	C13 H17 N O2 S
SMILES	C(=O)(CS(=O)c1ccc(cc1)C)N1CCCC1
Title of publication	Switchable Palladium-Catalyst Reaction of Bromomethyl Sulfoxides, CO, and N-Nucleophiles: Aminocarbonylation at Csp3 versus Oxidative Carbonylation of Amines
Authors of publication	Cristian Mollar; Carmen Ramirez de Arellano; Mercedes Medio-Simón; Gregorio Asensio
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9693 - 9701
a	5.6171 ± 0.0004 Å
b	8.6157 ± 0.0008 Å
c	26.29 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1272.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0401
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027671.cif
81756	2013-04-16	cif/ Adding structures of 4027671 via cif-deposit CGI script.	4027671.cif