Information card for entry 7157585

Structure parameters

• Chemical name: (E)-11,13-bis(benzyloxy)-9-ethyl-4,5,5-trimethyl-4,5,6,7-tetrahydro-2H-benzo[d][1]oxacyclododecine-2,10(1H)-dione
• Formula: C34 H38 O5
• Calculated formula: C34 H38 O5
• 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: 7.2297 ± 0.0006 Å
• b: 15.8502 ± 0.0009 Å
• c: 25.683 ± 0.002 Å
• α: 90°
• β: 95.935 ± 0.007°
• γ: 90°
• Cell volume: 2927.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1988
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No