Crystallography Open Database

Information card for entry 1569941

Preview

Coordinates	1569941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 F3 N O3 S
Calculated formula	C18 H16 F3 N O3 S
SMILES	S(=O)(=O)(N1[C@@H](c2c(cccc2)[C@@H]1CC(=O)C)c1ccccc1)C(F)(F)F
Title of publication	A palladium catalyzed asymmetric desymmetrization approach to enantioenriched 1,3-disubstituted isoindolines.
Authors of publication	Dethe, Dattatraya H.; Kumar, Vimlesh; Shukla, Manmohan
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	40
Pages of publication	11267 - 11272
a	10.274 ± 0.002 Å
b	11.716 ± 0.004 Å
c	14.422 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1736 ± 0.8 Å³
Cell temperature	124 K
Ambient diffraction temperature	124 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287321 (current)	2023-11-06	cif/ Updating files of 1569941 Original log message: Adding full bibliography for 1569941.cif.	1569941.cif
286539	2023-09-27	cif/ Adding structures of 1569941 via cif-deposit CGI script.	1569941.cif