Crystallography Open Database

Information card for entry 7157806

Preview

Coordinates	7157806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Cl F3 N2 O2
Calculated formula	C26 H20 Cl F3 N2 O2
SMILES	Clc1ccc([C@H]2[C@@]3(N(C(=O)C2)CC(F)(F)F)C(=O)N(c2c3cccc2)Cc2ccccc2)cc1
Title of publication	Stereoselective synthesis of trifluoroethyl 3,2'-spirooxindole γ-lactam through the organocatalytic cascade reaction of 3-((2,2,2-trifluoroethyl)amino)indolin-2-one.
Authors of publication	Liu, Shuai-Jiang; Mao, Qing; Zhan, Gu; Qin, Rui; Chen, Ben-Hong; Xue, Jing; Luo, Meng-Lan; Zhao, Qian; Han, Bo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	2
Pages of publication	467 - 475
a	8.1617 ± 0.0004 Å
b	24.6313 ± 0.0011 Å
c	11.5178 ± 0.0007 Å
α	90°
β	91.993 ± 0.005°
γ	90°
Cell volume	2314.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0763
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
261761 (current)	2021-02-05	cif/ Updating files of 7157806 Original log message: Adding full bibliography for 7157806.cif.	7157806.cif
259925	2020-12-16	cif/ Adding structures of 7157806 via cif-deposit CGI script.	7157806.cif