Crystallography Open Database

Information card for entry 1543218

Preview

Coordinates	1543218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O5
Calculated formula	C22 H23 N O5
SMILES	c1ccccc1C(=O)OCC(C)(C)N1C(=O)CO[C@H]1CC(=O)c1ccccc1.c1ccccc1C(=O)OCC(C)(C)N1C(=O)CO[C@H]1CC(=O)c1ccccc1.c1ccccc1C(=O)OCC(C)(C)N1C(=O)CO[C@@H]1CC(=O)c1ccccc1
Title of publication	Synthesis of Oxazolidin-4-ones: Domino O-Alkylation/Aza-Michael/Intramolecular Retro-Claisen Condensation.
Authors of publication	El Bouakher, Abderrahman; Le Goff, Ronan; Tasserie, Jordan; Lhoste, Jérôme; Martel, Arnaud; Comesse, Sébastien
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	2383 - 2386
a	7.8503 ± 0.0014 Å
b	11.0271 ± 0.0019 Å
c	17.767 ± 0.003 Å
α	75.302 ± 0.007°
β	81.673 ± 0.008°
γ	89.125 ± 0.008°
Cell volume	1471.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1733
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
184956 (current)	2016-08-05	cif/ Updating files of 1543214, 1543215, 1543216, 1543217, 1543218 Original log message: Adding full bibliography for 1543214--1543218.cif.	1543218.cif
182411	2016-04-30	cif/ Adding structures of 1543218 via cif-deposit CGI script.	1543218.cif