Crystallography Open Database

Information card for entry 4102231

Preview

Coordinates	4102231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3 O2 S
Calculated formula	C18 H19 N3 O2 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)N1C[C@@H]2C(=C([C@@H](C[C@@H]2C1)C#N)C#N)C.c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]2C(=C([C@H](C[C@H]2C1)C#N)C#N)C
Title of publication	Catalytic Dicyanative [4+2] Cycloaddition Triggered by Cyanopalladation of Conjugated Enynes under Aerobic Conditions
Authors of publication	Shigeru Arai; Yuka Koike; Hirohiko Hada; Atsushi Nishida
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	4522 - 4523
a	13.255 ± 0.004 Å
b	7.968 ± 0.003 Å
c	16.547 ± 0.005 Å
α	90°
β	101.148 ± 0.005°
γ	90°
Cell volume	1714.6 ± 1 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	0.0903
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
178768 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/22.	4102231.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102231.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102231.cif
25088	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102231 via cif-deposit CGI script.	4102231.cif