Crystallography Open Database

Information card for entry 7157971

Preview

Coordinates	7157971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl F3 N O2 S
Calculated formula	C26 H21 Cl F3 N O2 S
SMILES	Clc1ccc([C@H]2C3=C(N(S(=O)(=O)c4ccc(cc4)C)[C@@H]2C(F)(F)F)c2ccccc2CC3)cc1.Clc1ccc([C@@H]2C3=C(N(S(=O)(=O)c4ccc(cc4)C)[C@H]2C(F)(F)F)c2ccccc2CC3)cc1
Title of publication	Formal [4 + 1] annulation of fluorinated sulfonium salt with cyclic unsaturated imines to access CF<sub>3</sub>-substituted pyrroles.
Authors of publication	Chen, Tao; Wang, Aoning; Zhang, Linxue; Wei, Chenlong; Huang, Juhui; Liu, Xiang; Fu, Zhenqian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	14
Pages of publication	3128 - 3133
a	7.7555 ± 0.0002 Å
b	19.8449 ± 0.0004 Å
c	15.1282 ± 0.0003 Å
α	90°
β	102.239 ± 0.002°
γ	90°
Cell volume	2275.42 ± 0.09 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
264950 (current)	2021-05-05	cif/ Updating files of 7157971 Original log message: Adding full bibliography for 7157971.cif.	7157971.cif
263105	2021-03-18	cif/ Adding structures of 7157971 via cif-deposit CGI script.	7157971.cif