Crystallography Open Database

Information card for entry 1565106

Preview

Coordinates	1565106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N2 O4 S
Calculated formula	C28 H28 N2 O4 S
SMILES	[S@](=O)(=NC(=O)OC(C)(C)C)(c1ncccc1C)c1c(ccc(OC)c1)c1cc2c(cccc2)cc1
Title of publication	Kinetic resolution of sulfur-stereogenic sulfoximines by Pd(ii)–MPAA catalyzed C–H arylation and olefination
Authors of publication	Mukherjee, Kallol; Grimblat, Nicolas; Sau, Somratan; Ghosh, Koushik; Shankar, Majji; Gandon, Vincent; Sahoo, Akhila K.
Journal of publication	Chemical Science
Year of publication	2021
a	22.7073 ± 0.0005 Å
b	22.7073 ± 0.0005 Å
c	9.0908 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	4059.42 ± 0.15 Å³
Cell temperature	292 ± 110 K
Ambient diffraction temperature	292 ± 110 K
Number of distinct elements	5
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
270274 (current)	2021-11-04	cif/ Adding structures of 1565106, 1565107 via cif-deposit CGI script.	1565106.cif