Information card for entry 1515073

Structure parameters

• Formula: C22 H25 N3 O7
• Calculated formula: C22 H25 N3 O7
• SMILES: O=C1N2N(CC1)[C@@H]([C@@H](C(=C(C=C2)C(=O)OCC)C)C(=O)OCC)c1ccc(N(=O)=O)cc1.O=C1N2N(CC1)[C@H]([C@H](C(=C(C=C2)C(=O)OCC)C)C(=O)OCC)c1ccc(N(=O)=O)cc1
• 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: 15.778 ± 0.003 Å
• b: 16.681 ± 0.003 Å
• c: 8.324 ± 0.0017 Å
• α: 90°
• β: 95.55 ± 0.03°
• γ: 90°
• Cell volume: 2180.5 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No