Crystallography Open Database

Information card for entry 7245546

Preview

Coordinates	7245546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Cl F3 N O4
Calculated formula	C16 H17 Cl F3 N O4
SMILES	Clc1c2N(C(=O)OC(C)(C)C)[C@H]([C@H](C(=O)OC)c2ccc1)C(F)(F)F.Clc1c2N(C(=O)OC(C)(C)C)[C@@H]([C@@H](C(=O)OC)c2ccc1)C(F)(F)F
Title of publication	Photoredox-catalyzed intermolecular dearomative trifluoromethylcarboxylation of indoles and heteroanalogues with CO2 and fluorinated radical precursors
Authors of publication	Yi, Yaping; Fan, Zhengning; Xi, Chanjuan
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	20
Pages of publication	7894 - 7899
a	9.1441 ± 0.0002 Å
b	10.1797 ± 0.0003 Å
c	10.2607 ± 0.0003 Å
α	114.406 ± 0.003°
β	94.673 ± 0.002°
γ	99.133 ± 0.002°
Cell volume	847.17 ± 0.05 Å³
Cell temperature	170 ± 0.11 K
Ambient diffraction temperature	170 ± 0.11 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
278988 (current)	2022-11-07	cif/ Updating files of 7245546 Original log message: Adding full bibliography for 7245546.cif.	7245546.cif
278095	2022-09-23	cif/ Adding structures of 7245546 via cif-deposit CGI script.	7245546.cif