Information card for entry 1559482

Structure parameters

• Chemical name: N-[rel-(1S,4R,8R)-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
• Formula: C24 H28 N2 O8
• Calculated formula: C24 H28 N2 O8
• SMILES: O1C(=O)[C@@]2(NC(=O)c3cc(OC)c(OC)c(OC)c3)C=C([C@@]1(C[C@H]2N1CCCC1=O)C)C(=O)C.O1C(=O)[C@]2(NC(=O)c3cc(OC)c(OC)c(OC)c3)C=C([C@]1(C[C@@H]2N1CCCC1=O)C)C(=O)C
• 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: 10.1996 ± 0.0004 Å
• b: 19.644 ± 0.0011 Å
• c: 12.5325 ± 0.0006 Å
• α: 90°
• β: 113.734 ± 0.003°
• γ: 90°
• Cell volume: 2298.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No