Information card for entry 7225279

Structure parameters

• Formula: C39 H42 O3
• Calculated formula: C39 H42 O3
• SMILES: C1c2cc3cc(cc(c3o2)Cc2cc3cc(cc(Cc4cc5cc(cc1c5o4)C(C)(C)C)c3o2)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, structural properties, electrophilic substitution reactions and DFT computational studies of calix[3]benzofurans
• Authors of publication: Islam, Md. Monarul; Akther, Thamina; Ikejiri, Yusuke; Matsumoto, Taisuke; Tanaka, Junji; Rahman, Shofiur; Georghiou, Paris Elias; Hughes, David L.; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 19.3942 ± 0.0014 Å
• b: 19.3942 ± 0.0014 Å
• c: 16.5448 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5389.3 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No