Crystallography Open Database

Information card for entry 7118632

Preview

Coordinates	7118632.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-3-(4-fluorophenyl)-3-(o-tolylthio)isoindolin-1-one
Formula	C21 H15 F N O S
Calculated formula	C21 H15 F N O S
SMILES	S([C@]1(NC(=O)c2c1cccc2)c1ccc(F)cc1)c1c(C)cccc1
Title of publication	Chiral Brønsted acid-catalysed enantioselective synthesis of isoindolinone-derived N(acyl),S-acetals.
Authors of publication	Suć, Josipa; Dokli, Irena; Gredičak, Matija
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	10
Pages of publication	2071 - 2074
a	7.7128 ± 0.0001 Å
b	8.5049 ± 0.0001 Å
c	26.8442 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1760.89 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0385
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7118632.cif
175128	2016-01-27	cif/ Adding structures of 7118632 via cif-deposit CGI script.	7118632.cif