Information card for entry 4036546

Structure parameters

• Formula: C22 H20 Br N3 O4
• Calculated formula: C22 H20 Br N3 O4
• SMILES: c1(ccc2c(c1)N(C(=O)C12C(=C(C)NC(=O)N1)C(=O)OCC)Cc1ccccc1)Br
• Title of publication: Organocatalytic Asymmetric Biginelli-like Reaction Involving Isatin.
• Authors of publication: Stucchi, Mattia; Lesma, Giordano; Meneghetti, Fiorella; Rainoldi, Giulia; Sacchetti, Alessandro; Silvani, Alessandra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 1877 - 1884
• a: 12.5875 ± 0.0004 Å
• b: 11.6251 ± 0.0003 Å
• c: 15.0354 ± 0.0004 Å
• α: 90°
• β: 109.377 ± 0.006°
• γ: 90°
• Cell volume: 2075.52 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No