Crystallography Open Database

Information card for entry 4028206

Preview

Coordinates	4028206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H38 N2 O2 S Si
Calculated formula	C25 H38 N2 O2 S Si
SMILES	CC(C)[Si](C(C)C)(C(C)C)/C(=C1\[C@H](C)CN2[C@]1(C(C)C)c1ccccc1S2(=O)=O)C#N.CC(C)[Si](C(C)C)(C(C)C)/C(=C1\[C@@H](C)CN2[C@@]1(C(C)C)c1ccccc1S2(=O)=O)C#N
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	12.3322 ± 0.0011 Å
b	15.5794 ± 0.0014 Å
c	15.9936 ± 0.0014 Å
α	114.611 ± 0.001°
β	106.319 ± 0.001°
γ	98.457 ± 0.001°
Cell volume	2555.4 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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.	4028206.cif
94391	2014-01-23	cif/ Adding structures of 4028206 via cif-deposit CGI script.	4028206.cif