Information card for entry 7116341

Structure parameters

• Formula: C20 H23 N O6
• Calculated formula: C20 H23 N O6
• SMILES: O=C(OC)C1(N2CCc3ccccc3C2C=C1CC(=O)OCC)C(=O)OC
• Title of publication: Phosphine-catalyzed dearomatizing [3+2] annulations of isoquinolinium methylides with allenes
• Authors of publication: Zhi-Jun Jia; Constantin Gabriel Daniliuc; Andrey P. Antonchick; Herbert Waldmann
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1054
• a: 8.7052 ± 0.0002 Å
• b: 7.879 ± 0.0002 Å
• c: 27.3581 ± 0.0009 Å
• α: 90°
• β: 93.841 ± 0.001°
• γ: 90°
• Cell volume: 1872.23 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No