Crystallography Open Database

Information card for entry 1559478

Preview

Coordinates	1559478.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	rac-Methyl 5-(Benzoylamino)-4-ethoxy-2-methylcyclohexa-1,5-diene-1-carboxylate
Formula	C18 H21 N O4
Calculated formula	C18 H21 N O4
SMILES	O(C1C(=CC(=C(C1)C)C(=O)OC)NC(=O)c1ccccc1)CC
Title of publication	Supramolecular Diversity of Oxabicyclo[2.2.2]octenes Formed between Substituted 2H-Pyran-2-ones and Vinyl-Moiety-Containing Dienophiles
Authors of publication	Kranjc, Krištof; Juranovič, Amadej; Kočevar, Marijan; Perdih, Franc
Journal of publication	Symmetry
Year of publication	2020
Journal volume	12
Journal issue	10
Pages of publication	1714
a	12.1827 ± 0.0003 Å
b	14.8081 ± 0.0004 Å
c	18.6214 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3359.35 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
259008 (current)	2020-11-06	cif/ Adding structures of 1559478 via cif-deposit CGI script.	1559478.cif