Information card for entry 1559479

Structure parameters

• Formula: C26 H24 N2 O5
• Calculated formula: C26 H24 N2 O5
• SMILES: N([C@@]12C(=O)O[C@@](C[C@H]1N1C(=O)CCC1)(C(=C2)C(=O)c1ccccc1)C)C(=O)c1ccccc1.N([C@]12C(=O)O[C@](C[C@@H]1N1C(=O)CCC1)(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: 9.2483 ± 0.0003 Å
• b: 11.4819 ± 0.0003 Å
• c: 12.1508 ± 0.0003 Å
• α: 112.763 ± 0.002°
• β: 93.341 ± 0.002°
• γ: 106.199 ± 0.002°
• Cell volume: 1122.23 ± 0.06 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: 0.0768
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No