Crystallography Open Database

Information card for entry 1564386

Preview

Coordinates	1564386.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(rac)-3aa
Chemical name	(E)-5-(hex-2-en-1-yl)-4,5-diphenyl-5H-1,2,3-oxathiazole-2,2,-dioxide
Formula	C20 H21 N O3 S
Calculated formula	C20 H21 N O3 S
SMILES	S1(=O)(=O)OC(C(=N1)c1ccccc1)(c1ccccc1)C/C=C/CCC
Title of publication	The Pd-catalysed asymmetric allylic alkylation reactions of sulfamidate imines
Authors of publication	Pham, Quoc Hoang; Tague, Andrew James; Richardson, Christopher; Hyland, Christopher James Timothy; Pyne, Stephen G.
Journal of publication	Chemical Science
Year of publication	2021
a	8.9169 ± 0.0003 Å
b	10.0932 ± 0.0003 Å
c	10.9734 ± 0.0004 Å
α	82.217 ± 0.003°
β	83.123 ± 0.003°
γ	67.004 ± 0.003°
Cell volume	898.33 ± 0.06 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
268164 (current)	2021-08-22	cif/ Adding structures of 1564386, 1564387, 1564388, 1564389, 1564390 via cif-deposit CGI script.	1564386.cif