Information card for entry 1544960

Structure parameters

• Formula: C72 H79 O9
• Calculated formula: C66 H68 O6
• SMILES: c1(c2cc(cc1COCc1c(c(cc(c1)C(C)(C)C)COCc1c(c(cc(c1)C(C)(C)C)COC2)O)OCc1c2ccccc2cc2ccccc12)C(C)(C)C)OCc1c2ccccc2cc2ccccc12
• Title of publication: Synthesis of Mono-O-alkylated Homooxacalix[3]arene and a Protection-Deprotection Strategy for Homooxacalix[3]arene.
• Authors of publication: Wu, Chong; Ikejiri, Yusuke; Zeng, Xi; Elsegood, Mark R. J.; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: Organic letters
• Year of publication: 2016
• a: 30.303 ± 0.002 Å
• b: 14.1499 ± 0.001 Å
• c: 30.774 ± 0.002 Å
• α: 90°
• β: 115.729 ± 0.0011°
• γ: 90°
• Cell volume: 11887.2 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No