Crystallography Open Database

Information card for entry 2023063

2023062 << 2023063 >> 2023064

Preview

Coordinates	2023063.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>S</i>)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone
Formula	C13 H13 Cl F N O4
Calculated formula	C13 H13 Cl F N O4
SMILES	Clc1cc(c(OCC)c([C@H]2OC(=O)NC2)c1F)C(=O)C
Title of publication	Crystal structure of (<i>S</i>)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone.
Authors of publication	Li, Victor; Yap, Glenn P. A.; Ni, Chaoying
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 4
Pages of publication	375 - 377
a	7.8729 ± 0.0012 Å
b	5.5655 ± 0.0008 Å
c	15.492 ± 0.002 Å
α	90°
β	101.446 ± 0.003°
γ	90°
Cell volume	665.31 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291724 (current)	2024-05-06	cif/ Updating files of 2023063 Original log message: Adding full bibliography for 2023063.cif.	2023063.cif
290544	2024-03-20	cif/ Adding structures of 2023063 via cif-deposit CGI script.	2023063.cif