Crystallography Open Database

Information card for entry 1554900

Preview

Coordinates	1554900.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2S,3R,5R)-ethyl 5-chloro-3-hydroxy-2-(((4-nitrophenyl)sulfonyl)oxy)hexanoate
Formula	C14 H18 Cl N O8 S
Calculated formula	C14 H18 Cl N O8 S
SMILES	Cl[C@@H](C[C@@H](O)[C@H](OS(=O)(=O)c1ccc(N(=O)=O)cc1)C(=O)OCC)C
Title of publication	Stereochemical studies of the opening of chloro vinyl epoxides: cyclic chloronium ions as intermediates.
Authors of publication	Shemet, Andrej; Sarlah, David; Carreira, Erick M.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1878 - 1881
a	6.1403 ± 0.001 Å
b	13.657 ± 0.003 Å
c	20.719 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1737.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.04 K
Number of distinct elements	6
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	0.0649
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
238191 (current)	2019-11-24	cif/ Adding structures of 1554900 via cif-deposit CGI script.	1554900.cif