Crystallography Open Database

Information card for entry 7247785

Preview

Coordinates	7247785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 F4 N S
Calculated formula	C22 H15 F4 N S
SMILES	S(C1=Nc2c(C1(c1ccccc1)c1ccccc1)cc(F)cc2)CC(F)(F)F
Title of publication	Metal- and additive-free TfOH catalyzed chemoselective O- and S-trifluoroethylation of oxindoles, isoindolines and thio-oxindoles
Authors of publication	Lamba, Manisha; Singh, Prasoon Raj; Bhatt, Shubham; Goswami, Avijit
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	1
Pages of publication	448 - 455
a	6.8631 ± 0.0003 Å
b	16.0474 ± 0.0005 Å
c	16.9025 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1861.56 ± 0.12 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
289565 (current)	2024-02-04	cif/ Updating files of 7247784, 7247785, 7247786, 7247787, 7247788, 7247789 Original log message: Adding full bibliography for 7247784--7247789.cif.	7247785.cif
287767	2023-11-24	cif/ Adding structures of 7247784, 7247785, 7247786, 7247787, 7247788, 7247789 via cif-deposit CGI script.	7247785.cif