Information card for entry 7157586

Structure parameters

• Chemical name: (E)-14-chloro-11,13-dihydroxy-4,5,5,9-tetramethyl-4,5,6,7-tetrahydro-2H-benzo[d][1]oxacyclododecine-2,10(1H)-dione
• Formula: C19 H23 Cl O5
• Calculated formula: C19 H23 Cl O5
• SMILES: Clc1c2CC(=O)OC(C(CCC=C(C(=O)c2c(O)cc1O)C)(C)C)C
• 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: 11.1913 ± 0.0005 Å
• b: 36.617 ± 0.002 Å
• c: 8.3725 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3431 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No