Information card for entry 1515072

Structure parameters

• Formula: C28 H26 O4
• Calculated formula: C28 H26 O4
• SMILES: c12ccccc1cc1ccccc1c2C1=CC=CC(C(=C1C(=O)OCC)C)C(=O)OCC
• Title of publication: Allenoate-derived 1,5-, 1,7-, and 1,9-zwitterions as highly versatile coupling-partners for phosphine-triggered cycloaddition reactions
• Authors of publication: Meng, Wei; Zhao, Hai-Tao; Nie, Jing; Zheng, Yan; Fu, Aiping; Ma, Jun-An
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 3053
• a: 13.83 ± 0.003 Å
• b: 8.0116 ± 0.0014 Å
• c: 21.166 ± 0.004 Å
• α: 90°
• β: 104.203 ± 0.008°
• γ: 90°
• Cell volume: 2273.5 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No