Crystallography Open Database

Information card for entry 4027176

Preview

Coordinates	4027176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 N O2 S
Calculated formula	C11 H17 N O2 S
SMILES	S(=O)(Nc1cc(OC)ccc1)C(C)(C)C
Title of publication	Palladium-Catalyzed C-N Cross Coupling of Sulfinamides and Aryl Halides
Authors of publication	Xiaofei Sun; Xingzhao Tu; Chuan Dai; Xiaoping Zhang; Binbin Zhang; Qingle Zeng
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4454 - 4459
a	7.4418 ± 0.0009 Å
b	9.7027 ± 0.0012 Å
c	16.862 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1217.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 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	0.0576
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178450 (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 4/02/71.	4027176.cif
81244	2013-04-14	cif/ Adding structures of 4027176 via cif-deposit CGI script.	4027176.cif