Crystallography Open Database

Information card for entry 1519651

1519650 << 1519651 >> 1519652

Preview

Coordinates	1519651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 F3 O4 S
Calculated formula	C14 H15 F3 O4 S
SMILES	S(C(F)(F)F)(=C(C(=O)OC)C(=O)OC)CCc1ccccc1
Title of publication	Trifluoromethyl-substituted sulfonium ylide: rh-catalyzed carbenoid addition to trifluoromethylthioether.
Authors of publication	Liu, Yafei; Shao, Xinxin; Zhang, Panpan; Lu, Long; Shen, Qilong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2752 - 2755
a	5.4571 ± 0.0005 Å
b	34.89 ± 0.003 Å
c	7.6271 ± 0.0007 Å
α	90°
β	96.378 ± 0.002°
γ	90°
Cell volume	1443.2 ± 0.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.184
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
152909 (current)	2015-08-05	cif/ Updating files of 1519651 Original log message: Adding full bibliography for 1519651.cif.	1519651.cif
136579	2015-05-15	cif/ Adding structures of 1519651 via cif-deposit CGI script.	1519651.cif