Information card for entry 7154615

Structure parameters

• Chemical name: 6,15,22-Tri-tert-butyl-9,18,25-trimethoxy[3.3.1]metacyclophane-2,11- dione
• Formula: C40 H52 O5
• Calculated formula: C40 H52 O5
• 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: 12.239 ± 0.002 Å
• b: 15.019 ± 0.003 Å
• c: 20.059 ± 0.003 Å
• α: 90°
• β: 101.801 ± 0.011°
• γ: 90°
• Cell volume: 3609.3 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No