Information card for entry 1558872

Structure parameters

• Formula: C23 H24 Cl N3 O6
• Calculated formula: C23 H24 Cl N3 O6
• SMILES: Clc1ccc([C@@]23OC(=O)[C@@H](Nc4cc(N(=O)=O)ccc4)[C@H]3CCN2C(=O)OC(C)(C)C)cc1
• Title of publication: Multicomponent and multicatalytic asymmetric synthesis of furo[2,3-b]pyrrole derivatives: further insights into the mode of action of chiral phosphoric acid catalysts
• Authors of publication: Cala, Lara; Villar, Pedro; de Lera, Ángel R.; Fañanás, Francisco J.; Álvarez, Rosana; Rodríguez, Félix
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.4648 ± 0.0001 Å
• b: 15.9282 ± 0.0002 Å
• c: 16.6678 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2247.3 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No