Information card for entry 1507289

Structure parameters

• Formula: C26 H26 O4
• Calculated formula: C26 H26 O4
• SMILES: O=C1O[C@@H](C(=C1CCC)C1=C(C(=O)O[C@@H]1c1ccccc1)CCC)c1ccccc1.O=C1O[C@H](C(=C1CCC)C1=C(C(=O)O[C@H]1c1ccccc1)CCC)c1ccccc1
• Title of publication: Efficient synthesis of bibutenolide derivatives through oxidative dimeric cyclization-coupling reaction of 2,3-allenoic acids.
• Authors of publication: Ma, Shengming; Yu, Zhanqian
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1507 - 1510
• a: 12.2918 ± 0.0014 Å
• b: 14.5009 ± 0.0017 Å
• c: 12.6441 ± 0.0015 Å
• α: 90°
• β: 96.671 ± 0.002°
• γ: 90°
• Cell volume: 2238.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No