Crystallography Open Database

Information card for entry 4028202

Preview

Coordinates	4028202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 N2 O2 S Si
Calculated formula	C30 H34 N2 O2 S Si
SMILES	Cc1ccc(cc1)S(=O)(=O)N1CC(/C(=C(/C#N)[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C
Title of publication	AntiCarbocyanative Cyclization of Enynes under Nickel Catalysis
Authors of publication	Tomohiro Igarashi; Shigeru Arai; Atsushi Nishida
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	4366 - 4372
a	15.241 ± 0.0011 Å
b	12.5664 ± 0.001 Å
c	16.0205 ± 0.0012 Å
α	90°
β	114.207 ± 0.001°
γ	90°
Cell volume	2798.5 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
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	0.0403
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	0.811
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
178461 (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 4/02/82.	4028202.cif
94387	2014-01-23	cif/ Adding structures of 4028202 via cif-deposit CGI script.	4028202.cif