Information card for entry 4117092

Structure parameters

• Formula: C38 H40 O4
• Calculated formula: C38 H40 O4
• SMILES: O1c2ccc(cc2Cc2c(OCC(=C)COc3ccc(cc3Cc3c(OCC(=C)C1)ccc(c3)C)C)ccc(c2)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: 6.154 ± 0.001 Å
• b: 16.585 ± 0.003 Å
• c: 15.461 ± 0.004 Å
• α: 90°
• β: 91.44 ± 0.01°
• γ: 90°
• Cell volume: 1577.5 ± 0.6 ų
• Cell temperature: 23 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for significantly intense reflections: 2.8
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No