Information card for entry 4035532

Structure parameters

• Chemical name: Unknown
• Formula: C18 H16 Br N O5
• Calculated formula: C18 H16 Br N O5
• SMILES: Brc1ccc(C(=O)C[C@H](COC(=O)c2ccccc2)CN(=O)=O)cc1
• Title of publication: Organocatalytic Asymmetric Domino Michael/Acyl Transfer Reaction between γ/δ-Hydroxyenones and α-Nitroketones.
• Authors of publication: Mondal, Keshab; Pan, Subhas Chandra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 5301 - 5312
• a: 10.854 ± 0.0005 Å
• b: 5.5969 ± 0.0003 Å
• c: 15.0011 ± 0.0009 Å
• α: 90°
• β: 107.715 ± 0.006°
• γ: 90°
• Cell volume: 868.09 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No