Crystallography Open Database

Information card for entry 4106212

Preview

Coordinates	4106212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 F3 N2 O2 Si
Calculated formula	C28 H29 F3 N2 O2 Si
SMILES	[Si](C(=C\c1cccc2ccccc12)/C(=N\c1ccc(cc1)C(F)(F)F)N1C(=O)OCC1(C)C)(C)(C)C
Title of publication	Catalyst-Controlled Torquoselectivity Switch in the 4π Ring-Opening Reaction of 2-Amino-2-azetines Giving β-Substituted α,β-Unsaturated Amidines
Authors of publication	Naoya Shindoh; Kazuo Kitaura; Yoshiji Takemoto; Kiyosei Takasu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8470 - 8473
a	10.491 ± 0.001 Å
b	10.657 ± 0.001 Å
c	13.007 ± 0.001 Å
α	96.564 ± 0.003°
β	103.027 ± 0.003°
γ	110.125 ± 0.003°
Cell volume	1300.7 ± 0.2 Å³
Cell temperature	296.1 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 significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	0.875
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106212.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106212.cif
53010	2012-04-17	cif/ Adding structures of 4106212 via cif-deposit CGI script.	4106212.cif