Information card for entry 7106639

Structure parameters

• Formula: C22 H28 N2 O8
• Calculated formula: C22 H28 N2 O8
• SMILES: O(C(=O)[C@]1(N2[C@H](N(CC2)Cc2ccccc2)[C@@H]([C@H]1C(=O)OC)C(=O)OC)CC(=O)OC)C.O(C(=O)[C@@]1(N2[C@@H](N(CC2)Cc2ccccc2)[C@H]([C@@H]1C(=O)OC)C(=O)OC)CC(=O)OC)C
• Title of publication: Imidazolium ylides from a conjugate addition-proton transfer route and their cycloaddition reactions
• Authors of publication: Raymond C. F. Jones; James N. Iley; Maria Sanchis-Amat; Xiaohui Zhang; Vickie McKee; Simon J. Coles; Thomas Gelbrich
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7965
• a: 7.4904 ± 0.001 Å
• b: 12.842 ± 0.002 Å
• c: 13.37 ± 0.002 Å
• α: 68.762 ± 0.006°
• β: 75.646 ± 0.006°
• γ: 80.916 ± 0.008°
• Cell volume: 1158 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No