Information card for entry 7153081

Structure parameters

• Formula: C54 H56 O8
• Calculated formula: C54 H56 O8
• SMILES: C1C[C@@H]2C(=C(OC2(c2ccccc2)c2ccccc2)C)C(=O)OCCOc2ccc(OCCOC(=O)C3=C(OC([C@@H]3CCCCCC1)(c1ccccc1)c1ccccc1)C)cc2.C1C[C@H]2C(=C(OC2(c2ccccc2)c2ccccc2)C)C(=O)OCCOc2ccc(OCCOC(=O)C3=C(OC([C@H]3CCCCCC1)(c1ccccc1)c1ccccc1)C)cc2
• Title of publication: One-pot synthesis of cyclophane-type macrocycles using manganese(III)-mediated oxidative radical cyclization.
• Authors of publication: Ito, Yosuke; Tomiyasu, Yuichi; Kawanabe, Takahiro; Uemura, Keisuke; Ushimizu, Yuu; Nishino, Hiroshi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1491 - 1507
• a: 14.5489 ± 0.0017 Å
• b: 31.423 ± 0.009 Å
• c: 11.609 ± 0.0013 Å
• α: 90°
• β: 118.413 ± 0.008°
• γ: 90°
• Cell volume: 4668 ± 1.6 ų
• Cell temperature: 298.1 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 significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 4.749
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No