Crystallography Open Database

Information card for entry 1559481

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Structure parameters

Chemical name	N-[rel-(1S,4R,8S)-6-Acetyl-8-ethoxy-1-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-yl]benzamide
Formula	C19 H21 N O5
Calculated formula	C19 H21 N O5
SMILES	N([C@@]12C(=O)O[C@@](C[C@@H]1OCC)(C(=C2)C(=O)C)C)C(=O)c1ccccc1.N([C@]12C(=O)O[C@](C[C@H]1OCC)(C(=C2)C(=O)C)C)C(=O)c1ccccc1
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	13.6258 ± 0.0002 Å
b	15.0585 ± 0.0003 Å
c	17.0887 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3506.33 ± 0.11 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	0.0595
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559481.cif
259011	2020-11-06	cif/ Adding structures of 1559481 via cif-deposit CGI script.	1559481.cif