Information card for entry 4035047

Structure parameters

• Formula: C21.5 H21 N2 O5.5
• Calculated formula: C21.5 H21 N2 O5.5
• SMILES: O=C1N(C(=O)c2c1cccc2)CC(C/C=C(c1ccccc1)\CO)N(=O)=O.O=C(C)C
• Title of publication: Palladium-Catalyzed ( Z)-Selective Allylation of Nitroalkanes: Access to Highly Functionalized Homoallylic Scaffolds.
• Authors of publication: Cristòfol, Àlex; Escudero-Adán, Eduardo C; Kleij, Arjan W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9978 - 9990
• a: 13.6502 ± 0.0008 Å
• b: 5.5638 ± 0.0003 Å
• c: 25.477 ± 0.002 Å
• α: 90°
• β: 93.556 ± 0.006°
• γ: 90°
• Cell volume: 1931.2 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No