Crystallography Open Database

Information card for entry 1514745

Preview

Coordinates	1514745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 S
Calculated formula	C19 H20 N2 S
SMILES	S1c2c(N3C[C@H]([C@H](N=C13)c1ccccc1)C(C)C)cccc2
Title of publication	Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study
Authors of publication	Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	11
Pages of publication	4146
a	7.934 ± 0.002 Å
b	10.719 ± 0.003 Å
c	18.419 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1566.4 ± 0.7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	0.661
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514745.cif
110241	2014-04-18	cif/ Adding structures of 1514743, 1514744, 1514745, 1514746 via cif-deposit CGI script.	1514745.cif