Crystallography Open Database

Information card for entry 1559480

Preview

Structure parameters

Chemical name	N-[rel-(1S,4R,8S)-6-Benzoyl-8-(cyclohexyloxy)-1-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-en-4-yl]benzamide
Formula	C28 H29 N O5
Calculated formula	C28 H29 N O5
SMILES	N([C@@]12C(=O)O[C@@](C[C@@H]1OC1CCCCC1)(C(=C2)C(=O)c1ccccc1)C)C(=O)c1ccccc1.N([C@]12C(=O)O[C@](C[C@H]1OC1CCCCC1)(C(=C2)C(=O)c1ccccc1)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	25.6982 ± 0.0006 Å
b	13.3577 ± 0.0002 Å
c	18.3592 ± 0.0004 Å
α	90°
β	127.29 ± 0.001°
γ	90°
Cell volume	5013.85 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1559480.cif
259010	2020-11-06	cif/ Adding structures of 1559480 via cif-deposit CGI script.	1559480.cif