Crystallography Open Database

Information card for entry 4027672

Preview

Coordinates	4027672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O2 S
Calculated formula	C16 H17 N O2 S
SMILES	S(=O)(CC(=O)Nc1ccc(cc1)C)c1ccc(cc1)C
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	7.4864 ± 0.0005 Å
b	9.6715 ± 0.0005 Å
c	10.1691 ± 0.0004 Å
α	90°
β	90.966 ± 0.004°
γ	90°
Cell volume	736.19 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0485
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4027672.cif
81757	2013-04-16	cif/ Adding structures of 4027672 via cif-deposit CGI script.	4027672.cif