Crystallography Open Database

Information card for entry 1559477

Preview

Coordinates	1559477.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-[rel-(1S,4R,8S)-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 1-vinyl-2-pyrrolidone solvate
Formula	C30 H37 N3 O9
Calculated formula	C30 H37 N3 O9
SMILES	N([C@]12C(=O)O[C@](C(=C1)C(=O)C)(C[C@@H]2N1C(=O)CCC1)C)C(=O)c1cc(OC)c(OC)c(OC)c1.N1(C=C)CCCC1=O.N([C@@]12C(=O)O[C@@](C(=C1)C(=O)C)(C[C@H]2N1C(=O)CCC1)C)C(=O)c1cc(OC)c(OC)c(OC)c1.N1(C=C)CCCC1=O
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	11.2314 ± 0.0003 Å
b	11.6094 ± 0.0003 Å
c	12.1689 ± 0.0003 Å
α	85.027 ± 0.002°
β	73.439 ± 0.002°
γ	78.714 ± 0.002°
Cell volume	1490.66 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
259007 (current)	2020-11-06	cif/ Adding structures of 1559477 via cif-deposit CGI script.	1559477.cif