Information card for entry 1559483

Structure parameters

• Formula: C17 H19 N O6
• Calculated formula: C17 H19 N O6
• SMILES: N([C@@]12C(=O)O[C@@](C[C@@H]1OCC)(C(=C2)C(=O)C)C)C(=O)c1occc1.N([C@]12C(=O)O[C@](C[C@H]1OCC)(C(=C2)C(=O)C)C)C(=O)c1occc1
• 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: 13.2171 ± 0.0002 Å
• b: 14.2221 ± 0.0003 Å
• c: 17.1809 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3229.58 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No