Crystallography Open Database

Information card for entry 1540375

Preview

Coordinates	1540375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 N O6
Calculated formula	C13 H21 N O6
SMILES	CC(C)(C)OC(=O)N1[C@H](CC(=O)O1)[C@H]1COC(C)(C)O1
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	6.282 ± 0.002 Å
b	9.924 ± 0.004 Å
c	24.859 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1549.8 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1392
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
170828 (current)	2015-12-06	cif/ Updating files of 1540374, 1540375, 1540376, 1540377, 1540378, 1540379 Original log message: Adding full bibliography for 1540374--1540379.cif.	1540375.cif
169651	2015-10-22	cif/ Adding structures of 1540375 via cif-deposit CGI script.	1540375.cif