Crystallography Open Database

Information card for entry 1566175

Preview

Coordinates	1566175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O4 S
Calculated formula	C17 H17 N O4 S
SMILES	S(=O)(=O)(N1C(=O)[C@H](O[C@@H]1c1ccccc1)C)c1ccc(cc1)C
Title of publication	Enantioselective N-heterocyclic carbene catalyzed formal [3+2] cycloaddition using α-aroyloxyaldehydes and oxaziridines
Authors of publication	Kerr, Ryan W.F.; Greenhalgh, Mark D.; Slawin, Alexandra M.Z.; Arnold, Polly L.; Smith, Andrew D.
Journal of publication	Tetrahedron: Asymmetry
Year of publication	2017
Journal volume	28
Journal issue	1
Pages of publication	125 - 134
a	9.193 ± 0.002 Å
b	7.6493 ± 0.0017 Å
c	11.637 ± 0.003 Å
α	90°
β	108.145 ± 0.005°
γ	90°
Cell volume	777.6 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272273 (current)	2022-01-27	cif/ Adding structures of 1566175 via cif-deposit CGI script.	1566175.cif