Information card for entry 1559477

Structure parameters

• Chemical name: N-[rel-(1S,4R,8S)-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 1-vinyl-2-pyrrolidone solvate
• Formula: C30 H37 N3 O9
• Calculated formula: C30 H37 N3 O9
• SMILES: N([C@]12C(=O)O[C@](C(=C1)C(=O)C)(C[C@@H]2N1C(=O)CCC1)C)C(=O)c1cc(OC)c(OC)c(OC)c1.N1(C=C)CCCC1=O.N([C@@]12C(=O)O[C@@](C(=C1)C(=O)C)(C[C@H]2N1C(=O)CCC1)C)C(=O)c1cc(OC)c(OC)c(OC)c1.N1(C=C)CCCC1=O
• 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: 11.2314 ± 0.0003 Å
• b: 11.6094 ± 0.0003 Å
• c: 12.1689 ± 0.0003 Å
• α: 85.027 ± 0.002°
• β: 73.439 ± 0.002°
• γ: 78.714 ± 0.002°
• Cell volume: 1490.66 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No