Information card for entry 1550701

Structure parameters

• Formula: C22 H19 Br N2 O3
• Calculated formula: C22 H19 Br N2 O3
• SMILES: Brc1ccc([C@H]2[C@]3(C(=O)N(N=C3C)c3ccccc3)CC(=C2C(=O)O)C)cc1
• Title of publication: Proline Bulky Substituents Consecutively Act as Steric Hindrances and Directing Groups in a Michael/Conia-Ene Cascade Reaction under Synergistic Catalysis
• Authors of publication: Putatunda, Salil; Alegre-Requena, Juan V; Meazza, Marta; Franc, Michael; Rohalova, Dominika; Vemuri, Pooja Y.; Císařová, Ivana; Herrera, Raquel P.; Rios, Ramon; Vesely, Jan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.6491 ± 0.0007 Å
• b: 12.1125 ± 0.0009 Å
• c: 9.7759 ± 0.0006 Å
• α: 90°
• β: 117.882 ± 0.002°
• γ: 90°
• Cell volume: 1009.92 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No