Information card for entry 1559480

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 ų
• 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 Fobs: No