Crystallography Open Database

Information card for entry 4028717

Preview

Coordinates	4028717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N2 O4 S
Calculated formula	C19 H24 N2 O2 S
SMILES	Cc1ccc(cc1)S(=O)(=O)N1CC(C(=C(C#N)\C(C)(C)C)\C1)C=C
Title of publication	Regioselective Hydronickelation of Allenes and Its Application to the Hydrocyanative Carbocyclization Reaction of Allene-Ynes and Bis-Allenes
Authors of publication	Yuka Amako; Hiroto Hori; Shigeru Arai; Atsushi Nishida
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10763 - 10775
a	11.0701 ± 0.0017 Å
b	10.7138 ± 0.0016 Å
c	15.567 ± 0.002 Å
α	90°
β	91.745 ± 0.002°
γ	90°
Cell volume	1845.4 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.2085
Weighted residual factors for all reflections included in the refinement	0.2187
Goodness-of-fit parameter for all reflections included in the refinement	1.783
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
178466 (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 4/02/87.	4028717.cif
94962	2014-01-28	cif/ Adding structures of 4028717 via cif-deposit CGI script.	4028717.cif