Crystallography Open Database

Information card for entry 7157335

Preview

Coordinates	7157335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 F3 O4 S
Calculated formula	C14 H15 F3 O4 S
Title of publication	Enantioselective synthesis of trifluoromethyl substituted cyclohexanones via an organocatalytic cascade Michael/aldol reaction.
Authors of publication	Yang, Hongzhou; Wang, Qingqing; Luo, Yuan; Ye, Ling; Li, Xinying; Chen, Feng; Zhao, Zhigang; Li, Xuefeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	8
Pages of publication	1607 - 1611
a	17.4373 ± 0.0011 Å
b	5.6433 ± 0.0003 Å
c	16.0752 ± 0.0009 Å
α	90°
β	103.086 ± 0.006°
γ	90°
Cell volume	1540.78 ± 0.16 Å³
Cell temperature	157 ± 10 K
Ambient diffraction temperature	157 ± 10 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.222
Weighted residual factors for all reflections included in the refinement	0.2261
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249025 (current)	2020-03-05	cif/ Updating files of 7157334, 7157335 Original log message: Adding full bibliography for 7157334--7157335.cif.	7157335.cif
247539	2020-02-04	cif/ Adding structures of 7157334, 7157335 via cif-deposit CGI script.	7157335.cif