Crystallography Open Database

Information card for entry 1549238

Preview

Coordinates	1549238.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-phenyl-2-(4-(phenylthio)phenyl)acetyl)oxazolidin-2-one
Formula	C23 H19 N O3 S
Calculated formula	C23 H19 N O3 S
SMILES	S(c1ccc(C(C(=O)N2C(=O)OCC2)c2ccccc2)cc1)c1ccccc1
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	22.362 ± 0.013 Å
b	58.28 ± 0.03 Å
c	5.779 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7532 ± 8 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1549238.cif
207281	2018-04-11	cif/ Adding structures of 1549237, 1549238, 1549239 via cif-deposit CGI script.	1549238.cif