Crystallography Open Database

Information card for entry 1566109

Preview

Coordinates	1566109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 N4 O6
Calculated formula	C26 H32 N4 O6
Title of publication	Crystal structure and identification of a pyrimido[6,1-b][1,3]oxazin-6-one derivative from the reaction of acrolein with 5-(phenoxymethyl)-2-amino-2-oxazoline
Authors of publication	Guillon, Jean; Rubio, Sandra; Savrimoutou, Solène; Hallé, François; Moreau, Stéphane; Sonnet, Pascal; Marchivie, Mathieu
Journal of publication	Comptes Rendus Chimie
Year of publication	2018
Journal volume	21
Journal issue	11
Pages of publication	987 - 992
a	21.3337 ± 0.001 Å
b	11.3712 ± 0.0007 Å
c	10.4936 ± 0.0007 Å
α	90°
β	103.041 ± 0.003°
γ	90°
Cell volume	2480 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.189
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
272210 (current)	2022-01-24	cif/ Adding structures of 1566109 via cif-deposit CGI script.	1566109.cif