Crystallography Open Database

Information card for entry 7159171

Preview

Coordinates	7159171.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-4-isopropyl-3-(p-tolyl)oxazolidin-2-one
Formula	C13 H17 N O2
Calculated formula	C13 H17 N O2
SMILES	O1C(=O)N(c2ccc(cc2)C)[C@@H](C(C)C)C1
Title of publication	Ligand-free Ullmann-type arylation of oxazolidinones by diaryliodonium salts.
Authors of publication	Podrezova, Ekaterina V.; Okhina, Alina A.; Rogachev, Artem D.; Baykov, Sergey V.; Kirschning, Andreas; Yusubov, Mekhman S.; Soldatova, Natalia S.; Postnikov, Pavel S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	9
Pages of publication	1952 - 1957
a	6.5182 ± 0.0002 Å
b	12.3029 ± 0.0005 Å
c	14.3881 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1153.82 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0403
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
281600 (current)	2023-03-04	cif/ Updating files of 7159171, 7159172, 7159173 Original log message: Adding full bibliography for 7159171--7159173.cif.	7159171.cif
281036	2023-02-20	cif/ Adding structures of 7159171, 7159172, 7159173 via cif-deposit CGI script.	7159171.cif