Crystallography Open Database

Information card for entry 7247789

Preview

Coordinates	7247789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 F3 N S
Calculated formula	C23 H18 F3 N S
SMILES	S(C1=Nc2c(C1(c1ccccc1)c1ccccc1)cc(cc2)C)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	7.0705 ± 0.0006 Å
b	16.8461 ± 0.0016 Å
c	32.575 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3880 ± 0.6 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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.	7247789.cif
287767	2023-11-24	cif/ Adding structures of 7247784, 7247785, 7247786, 7247787, 7247788, 7247789 via cif-deposit CGI script.	7247789.cif