Crystallography Open Database

Information card for entry 4126234

Preview

Coordinates	4126234.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one
Formula	C17 H16 I N O2
Calculated formula	C17 H16 I N O2
SMILES	Ic1c(cccc1)[C@H]1NC(=O)O[C@H]([C@@H]1C)c1ccccc1
Title of publication	Enantioselective Cycloaddition of Styrenes with Aldimines Catalyzed by a Chiral Magnesium Potassium Binaphthyldisulfonate Cluster as a Chiral Brønsted Acid Catalyst.
Authors of publication	Hatano, Manabu; Nishikawa, Keisuke; Ishihara, Kazuaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	19.657 ± 0.003 Å
b	7.8904 ± 0.0013 Å
c	20.662 ± 0.003 Å
α	90°
β	100.247 ± 0.003°
γ	90°
Cell volume	3153.6 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.251
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
255262 (current)	2020-08-12	cif/4 Fixing Z values and formulae	4126234.cif
198014	2017-06-21	cif/ Adding structures of 4126234 via cif-deposit CGI script.	4126234.cif