Crystallography Open Database

Information card for entry 1549237

Preview

Coordinates	1549237.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-(5-chloro-2-ethoxy-3-(isopropylthio)phenyl)-2-cyclohexylacetyl) oxazolidin-2-one
Formula	C22 H30 Cl N O4 S
Calculated formula	C22 H30 Cl N O4 S
SMILES	Clc1cc(SC(C)C)c(OCC)c(C(C(=O)N2C(=O)OCC2)C2CCCCC2)c1
Title of publication	Unusual mechanisms in Claisen rearrangements: an ionic fragmentation leading to a <i>meta</i>-selective rearrangement.
Authors of publication	Maryasin, Boris; Kaldre, Dainis; Galaverna, Renan; Klose, Immo; Ruider, Stefan; Drescher, Martina; Kählig, Hanspeter; González, Leticia; Eberlin, Marcos N.; Jurberg, Igor D.; Maulide, Nuno
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	17
Pages of publication	4124 - 4131
a	12.0663 ± 0.0006 Å
b	10.1526 ± 0.0005 Å
c	18.2867 ± 0.001 Å
α	90°
β	103.196 ± 0.002°
γ	90°
Cell volume	2181.05 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
228720 (current)	2019-11-17	cif/ Updating files of 1549237, 1549238, 1549239 Original log message: Adding full bibliography for 1549237--1549239.cif.	1549237.cif
207281	2018-04-11	cif/ Adding structures of 1549237, 1549238, 1549239 via cif-deposit CGI script.	1549237.cif