Information card for entry 4025972

Structure parameters

• Formula: C47 H54 O14
• Calculated formula: C47 H30 O14
• SMILES: Oc1cc2c(O)cc1Cc1cc(O)c(cc1O)Cc1cc(O)c(cc1O)Cc1cc(O)c(cc1O)Cc1cc(O)c(cc1O)C2.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C
• Title of publication: Facile, Rapid, and High-Yield Synthesis of Pillar[5]arene from Commercially Available Reagents and Its X-ray Crystal Structure
• Authors of publication: Tomoki Ogoshi; Takamichi Aoki; Keisuke Kitajima; Shuhei Fujinami; Tada-aki Yamagishi; Yoshiaki Nakamoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 328 - 331
• a: 9.858 ± 0.002 Å
• b: 12.708 ± 0.003 Å
• c: 17.854 ± 0.003 Å
• α: 103.988 ± 0.006°
• β: 93.374 ± 0.005°
• γ: 92.078 ± 0.006°
• Cell volume: 2163.6 ± 0.8 ų
• Cell temperature: 123.2 K
• Ambient diffraction temperature: 123.2 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: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.704
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoK?a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No