Information card for entry 7106640

Structure parameters

• Formula: C21 H25 N3 O6
• Calculated formula: C21 H25 N3 O6
• SMILES: c1(ccccc1)CN1CCN2[C@@H]1[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@]12CC(=O)N(C1=O)C.c1(ccccc1)CN1CCN2[C@H]1[C@H](C(=O)OC)[C@@H](C(=O)OC)[C@@]12CC(=O)N(C1=O)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: 11.331 ± 0.002 Å
• b: 13.023 ± 0.003 Å
• c: 15.005 ± 0.003 Å
• α: 100.18 ± 0.03°
• β: 108.98 ± 0.03°
• γ: 90.44 ± 0.03°
• Cell volume: 2055.8 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1437
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No