Information card for entry 4517459

Structure parameters

• Formula: C22 H23 N O5
• Calculated formula: C22 H23 N O5
• SMILES: O=C1Nc2ccccc2C1(C/C=C/C=C/C(=O)OC)C/C=C/C=C/C(=O)OC
• Title of publication: Phosphine-Catalyzed Remote 1,7-Addition for Synthesis of Diene Carboxylates
• Authors of publication: Feng, Jiaxu; Huang, You
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 3541
• a: 13.199 ± 0.003 Å
• b: 17.845 ± 0.004 Å
• c: 8.5547 ± 0.0017 Å
• α: 90°
• β: 98.41 ± 0.03°
• γ: 90°
• Cell volume: 1993.3 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No