Information card for entry 4117093

Structure parameters

• Formula: C54 H64 O12
• Calculated formula: C54 H64 O12
• SMILES: C1c2cc(cc(c2OCC(=O)OCC)Cc2cc(cc(c2OCC(=O)OCC)CC(=C)Cc2cc(cc(c2OCC(=O)OCC)Cc2cc(cc(c2OCC(=O)OCC)CC1=C)C)C)C)C
• Title of publication: Tandem Claisen Rearrangement: A Novel, One-Step Synthesis of Calixarene Analogues from Macrocyclic Polyethers
• Authors of publication: Kazuhisa Hiratani; Kazuyuki Kasuga; Midori Goto; Hirotaka Uzawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 12677 - 12678
• a: 11.018 ± 0.002 Å
• b: 11.137 ± 0.002 Å
• c: 12.817 ± 0.002 Å
• α: 109.31 ± 0.01°
• β: 96.7 ± 0.01°
• γ: 116.34 ± 0.01°
• Cell volume: 1264 ± 0.4 ų
• Cell temperature: 23 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1025
• Goodness-of-fit parameter for significantly intense reflections: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No