Information card for entry 7154616

Structure parameters

• Chemical name: 15,35,55-tri-tert-butyl-12-hydroxy-1-(1,3)-benzena-3,5(2,7) benzofuranacyclohexaphane
• Formula: C37 H42 O3
• Calculated formula: C37 H42 O3
• SMILES: o1c2c3cc(cc2Cc2c4oc(cc4cc(c2)C(C)(C)C)Cc2c(O)c(Cc1c3)cc(c2)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and conformational studies of chiral macrocyclic [1.1.1]metacyclophanes containing benzofuran rings.
• Authors of publication: Islam, Md Monarul; Tomiyasu, Hirotsugu; Matsumoto, Taisuke; Tanaka, Junji; Rahman, Shofiur; Georghiou, Paris E.; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 34
• Pages of publication: 9055 - 9064
• a: 25.2718 ± 0.0005 Å
• b: 13.4859 ± 0.0003 Å
• c: 17.4972 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5963.3 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No