Information card for entry 1540596

Structure parameters

• Chemical name: (6R,7S)-5-(3-Nitro-1-(3-bromophenyl)2-phenylpropyl)-2-furfural
• Formula: C20 H16 Br N O4
• Calculated formula: C20 H16 Br N O4
• SMILES: Brc1cc([C@@H]([C@H](CN(=O)=O)c2ccccc2)c2oc(cc2)C=O)ccc1
• Title of publication: Organocatalytic Nonclassical Trienamine Activation in the Remote Alkylation of Furan Derivatives.
• Authors of publication: Skrzyńska, Anna; Przydacz, Artur; Albrecht, Łukasz
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5682 - 5685
• a: 8.1709 ± 0.0002 Å
• b: 8.6771 ± 0.0002 Å
• c: 25.4706 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1805.86 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0206
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No