Information card for entry 1544961

Structure parameters

• Formula: C39 H54 O6
• Calculated formula: C39 H54 O6
• SMILES: O(c1c2cc(cc1COCc1c(O)c(cc(c1)C(C)(C)C)COCc1c(O)c(cc(c1)C(C)(C)C)COC2)C(C)(C)C)CCC
• 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: 22.6735 ± 0.0016 Å
• b: 14.6312 ± 0.001 Å
• c: 10.9828 ± 0.0008 Å
• α: 90°
• β: 100.386 ± 0.0013°
• γ: 90°
• Cell volume: 3583.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No