Information card for entry 1559478

Structure parameters

• Chemical name: rac-Methyl 5-(Benzoylamino)-4-ethoxy-2-methylcyclohexa-1,5-diene-1-carboxylate
• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: O(C1C(=CC(=C(C1)C)C(=O)OC)NC(=O)c1ccccc1)CC
• 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: 12.1827 ± 0.0003 Å
• b: 14.8081 ± 0.0004 Å
• c: 18.6214 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3359.35 ± 0.14 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: 0.094
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No