Information card for entry 7155611

Structure parameters

• Chemical name: syn-5,19-di-tert-butyl-1,2-epoxy-1,2-dimethyl-8,22-dimethoxy[2.8]metacyclophane
• Formula: C34 H50 O3
• Calculated formula: C34 H50 O3
• SMILES: O1[C@]2([C@]1(C)c1c(OC)c(CCCCCCCCc3c(OC)c2cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C
• Title of publication: Synthesis and conformations of [2.n]metacyclophan-1-ene epoxides and their conversion to [n.1]metacyclophanes.
• Authors of publication: Akther, Thamina; Islam, Md Monarul; Rahman, Shofiur; Georghiou, Paris E.; Matsumoto, Taisuke; Tanaka, Junji; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3519 - 3527
• a: 9.78317 ± 0.00018 Å
• b: 17.0949 ± 0.0003 Å
• c: 18.4711 ± 0.0004 Å
• α: 90°
• β: 104.725 ± 0.007°
• γ: 90°
• Cell volume: 2987.69 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No