Information card for entry 4020882

Structure parameters

• Formula: C42 H42 O9
• Calculated formula: C42 H42 O9
• SMILES: c12ccc(cc1)C=CC(=O)OCC(=CCOc1ccc(cc1)C=CC(=O)OCC(=CCOc1ccc(cc1)C=CC(=O)OCC(=CCO2)C)C)C
• Title of publication: Synthesis of a Pondaplin Dimer and Trimer. Aromatic Interactions in Novel Macrocycles
• Authors of publication: Michael S. Leonard; Patrick J. Carroll; Madeleine M. Joullié
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 2526 - 2531
• a: 16.367 ± 0.002 Å
• b: 16.367 ± 0.002 Å
• c: 23.64 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5483.9 ± 1.1 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1352
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No