Crystallography Open Database

Information card for entry 1549239

Preview

Coordinates	1549239.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(1-cyclohexyl-2-oxo-2-(2-oxooxazolidin-3-yl)ethyl)-2-(methylthio)phenyl acetate
Formula	C20 H25 N O5 S
Calculated formula	C20 H25 N O5 S
SMILES	S(c1c(C(C(=O)N2C(=O)OCC2)C2CCCCC2)cccc1OC(=O)C)C
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	11.7592 ± 0.0013 Å
b	10.1198 ± 0.001 Å
c	32.161 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3827.2 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1549239.cif
207281	2018-04-11	cif/ Adding structures of 1549237, 1549238, 1549239 via cif-deposit CGI script.	1549239.cif