Crystallography Open Database

Information card for entry 1540379

Preview

Coordinates	1540379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2 O6
Calculated formula	C20 H26 N2 O6
SMILES	C1CC[C@@H]([C@@H]2CC(=O)ON2C(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C
Title of publication	Organocatalyzed Multicomponent Synthesis of Isoxazolidin-5-ones.
Authors of publication	Berini, Christophe; Sebban, Muriel; Oulyadi, Hassan; Sanselme, Morgane; Levacher, Vincent; Brière, Jean-François
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5408 - 5411
a	9.6081 ± 0.0009 Å
b	10.7346 ± 0.001 Å
c	20.0544 ± 0.0018 Å
α	90°
β	91.493 ± 0.001°
γ	90°
Cell volume	2067.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540379.cif
170828	2015-12-06	cif/ Updating files of 1540374, 1540375, 1540376, 1540377, 1540378, 1540379 Original log message: Adding full bibliography for 1540374--1540379.cif.	1540379.cif
169655	2015-10-22	cif/ Adding structures of 1540379 via cif-deposit CGI script.	1540379.cif