Information card for entry 1505913

Structure parameters

• Formula: C56 H76 O8
• Calculated formula: C56 H76 O8
• SMILES: COc1c2Cc3cc(cc(c3OC)[C@H]3OC(O[C@@H]3c3cc(cc(Cc4c(c([C@H]5[C@H](c1cc(c2)C(C)(C)C)OC(O5)(C)C)cc(c4)C(C)(C)C)OC)c3OC)C(C)(C)C)(C)C)C(C)(C)C
• Title of publication: Novel calixarene hemisphere synthesized via pinacol rearrangement of [2.1.2.1]metacyclophane.
• Authors of publication: Sawada, Tsuyoshi; Nishiyama, Yousuke; Tabuchi, Wataru; Ishikawa, Makoto; Tsutsumi, Emi; Kuwahara, Yutaka; Shosenji, Hideto
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 1995 - 1997
• a: 10.585 ± 0.004 Å
• b: 12.668 ± 0.004 Å
• c: 9.841 ± 0.004 Å
• α: 97.61 ± 0.03°
• β: 99.46 ± 0.03°
• γ: 92.88 ± 0.03°
• Cell volume: 1286.7 ± 0.8 ų
• Cell temperature: 298.1 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: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No