Crystallography Open Database

Information card for entry 4028697

Preview

Coordinates	4028697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 F3 O2 S
Calculated formula	C18 H15 F3 O2 S
SMILES	S1[C@](c2ccccc2)([C@@H]([C@H](O)C1)C(=O)c1ccccc1)C(F)(F)F
Title of publication	Organocatalytic Cascade Sulfa-Michael/Aldol Reaction of β,β-Disubstituted Enones: Enantioselective Synthesis of Tetrahydrothiophenes with a Trifluoromethylated Quaternary Center
Authors of publication	Yu Su; Jun-Bing Ling; Shuang Zhang; Peng-Fei Xu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11053 - 11058
a	8.5555 ± 0.0003 Å
b	10.1638 ± 0.0004 Å
c	19.309 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1679.04 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
178465 (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 4/02/86.	4028697.cif
94930	2014-01-28	cif/ Adding structures of 4028697 via cif-deposit CGI script.	4028697.cif