Crystallography Open Database

Information card for entry 1565107

Preview

Coordinates	1565107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 N2 O5 S
Calculated formula	C25 H32 N2 O5 S
SMILES	[S@@](=O)(=NC(=O)OC(C)(C)C)(c1c(cc(cc1)C(C)(C)C)/C=C/C(=O)OC)c1ncccc1C
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	9.2225 ± 0.0002 Å
b	15.1104 ± 0.0003 Å
c	18.1484 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2529.08 ± 0.09 Å³
Cell temperature	111 ± 15 K
Ambient diffraction temperature	111 ± 15 K
Number of distinct elements	5
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	0.0313
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.0345
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.	1565107.cif