Information card for entry 4117030

Structure parameters

• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: O1C(=O)[C@H]2C[C@]2(COCC=CCOCc2ccccc2C1)C.O1C(=O)[C@@H]2C[C@@]2(COCC=CCOCc2ccccc2C1)C
• Title of publication: Macrocycle Formation by Catalytic Intramolecular Cyclopropanation. A New General Methodology for the Synthesis of Macrolides
• Authors of publication: Michael P. Doyle; Chad S. Peterson; Marina N. Protopopova; Alan B. Marnett; Dann L. Parker; Doina G. Ene; Vincent Lynch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 8826 - 8837
• a: 28.055 ± 0.002 Å
• b: 11.721 ± 0.001 Å
• c: 9.883 ± 0.001 Å
• α: 90°
• β: 98.84 ± 0.01°
• γ: 90°
• Cell volume: 3211.2 ± 0.5 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 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 all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.0985
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No