Information card for entry 1559481

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 ų
• 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 Fobs: No