Crystallography Open Database

Information card for entry 4033318

Preview

Coordinates	4033318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 Cl3 N2 O6 S
Calculated formula	C16 H19 Cl3 N2 O6 S
SMILES	S(=O)(=O)(OCC(Cl)(Cl)Cl)N[C@H]1N(C(=O)O[C@@]21OCCCC2)Cc1ccccc1.S(=O)(=O)(OCC(Cl)(Cl)Cl)N[C@@H]1N(C(=O)O[C@]21OCCCC2)Cc1ccccc1
Title of publication	Reaction of Ynamides with Iminoiodinane-Derived Nitrenes: Formation of Oxazolones and Polyfunctionalized Oxazolidinones.
Authors of publication	Rey-Rodriguez, Romain; Grelier, Gwendal; Habert, Loïc; Retailleau, Pascal; Darses, Benjamin; Gillaizeau, Isabelle; Dauban, Philippe
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	22
Pages of publication	11897 - 11902
a	8.5473 ± 0.0002 Å
b	10.2561 ± 0.0002 Å
c	12.8964 ± 0.0003 Å
α	71.289 ± 0.002°
β	71.171 ± 0.002°
γ	75.331 ± 0.002°
Cell volume	999.24 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
204747 (current)	2018-01-05	cif/ Adding structures of 4033318 via cif-deposit CGI script.	4033318.cif