Information card for entry 7155046

Structure parameters

• Chemical name: (14S,15R)-14-deoxyoxacyclododecindione
• Formula: C18 H23 Cl O6
• Calculated formula: C18 H23 Cl O6
• SMILES: Clc1c2CC(=O)O[C@@H]([C@H](CCC=C(C(=O)c2c(cc1O)O)C)C)C.O
• Title of publication: A surprising switch in absolute configuration of anti-inflammatory macrolactones.
• Authors of publication: Tauber, Johannes; Rohr, Markus; Walter, Thorsten; Schollmeyer, Dieter; Rahn-Hotze, Karin; Erkel, Gerhard; Opatz, Till
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3695 - 3698
• a: 9.8624 ± 0.0006 Å
• b: 8.7885 ± 0.0005 Å
• c: 10.6755 ± 0.0006 Å
• α: 90°
• β: 102.966 ± 0.005°
• γ: 90°
• Cell volume: 901.71 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No