Crystallography Open Database

Information card for entry 7111719

Preview

Coordinates	7111719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Cl N2 O6 S
Calculated formula	C18 H19 Cl N2 O6 S
Title of publication	Catalytic enantioselective aldol additions of α-isothiocyanato imides to α-ketoesters
Authors of publication	Vecchione, Matthew K.; Li, Le; Seidel, Daniel
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4604 - 4606
a	10.4991 ± 0.0004 Å
b	8.7802 ± 0.0003 Å
c	10.6271 ± 0.0004 Å
α	90°
β	95.889 ± 0.001°
γ	90°
Cell volume	974.48 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180231 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111719.cif
96749	2014-01-29	cif/ Adding structures of 7111719 via cif-deposit CGI script.	7111719.cif