Information card for entry 7157584

Structure parameters

• Chemical name: (E)-11,13-bis(benzyloxy)-4,5,5,9-tetramethyl-4,5,6,7-tetrahydro-2H-benzo[d][1]oxacyclododecine-2,10(1H)-dione
• Formula: C33 H36 O5
• Calculated formula: C33 H36 O5
• SMILES: C1(=O)Cc2cc(cc(c2C(=O)C(=CCCC(C(O1)C)(C)C)C)OCc1ccccc1)OCc1ccccc1
• Title of publication: Total synthesis and biological evaluation of seven new anti-inflammatory oxacyclododecindione-type macrolactones.
• Authors of publication: Weber, Carina; Vierengel, Nina; Walter, Thorsten; Behrendt, Torsten; Lucas, Tobias; Erkel, Gerhard; Opatz, Till
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5906 - 5917
• a: 23.1727 ± 0.0009 Å
• b: 29.8856 ± 0.0016 Å
• c: 8.3703 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5796.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1735
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.2688
• Weighted residual factors for all reflections included in the refinement: 0.3518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No