Information card for entry 7154617

Structure parameters

• Chemical name: 15,35,55-tri-tert-butyl-12-methoxy-1-(1,3)- benzena-3,5-(2,7)benzofurana-cyclohexaphane
• Formula: C38 H44 O3
• Calculated formula: C38 H44 O3
• SMILES: O(c1c2cc(cc1Cc1cc(cc3cc(oc13)Cc1cc(cc3cc(oc13)C2)C(C)(C)C)C(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: 17.5245 ± 0.0003 Å
• b: 13.6997 ± 0.0003 Å
• c: 26.7366 ± 0.0005 Å
• α: 90°
• β: 104.033 ± 0.007°
• γ: 90°
• Cell volume: 6227.4 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No