Crystallography Open Database

Information card for entry 1559482

Preview

Coordinates	1559482.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-[rel-(1S,4R,8R)-6-Acetyl-8-(2-oxo-1-pyrrolidinyl)-1-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-en-4-yl]-3,4,5-trimethoxybenzamide
Formula	C24 H28 N2 O8
Calculated formula	C24 H28 N2 O8
SMILES	O1C(=O)[C@@]2(NC(=O)c3cc(OC)c(OC)c(OC)c3)C=C([C@@]1(C[C@H]2N1CCCC1=O)C)C(=O)C.O1C(=O)[C@]2(NC(=O)c3cc(OC)c(OC)c(OC)c3)C=C([C@]1(C[C@@H]2N1CCCC1=O)C)C(=O)C
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	10.1996 ± 0.0004 Å
b	19.644 ± 0.0011 Å
c	12.5325 ± 0.0006 Å
α	90°
β	113.734 ± 0.003°
γ	90°
Cell volume	2298.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
259012 (current)	2020-11-06	cif/ Adding structures of 1559482 via cif-deposit CGI script.	1559482.cif