Information card for entry 7154009

Structure parameters

• Formula: C24 H25 Br N2 O5
• Calculated formula: C24 H25 Br N2 O5
• SMILES: Brc1cc2N(C(=O)C(NC(=O)OC(C)(C)C)(c2cc1)C(=C)C(=O)OCc1ccccc1)C
• Title of publication: Enantioselective aza-Morita-Baylis-Hillman reaction between acrylates and N-Boc isatin ketimines: asymmetric construction of chiral 3-substituted-3-aminooxindoles.
• Authors of publication: Zhao, Xuan; Li, Tian-Ze; Qian, Jing-Ying; Sha, Feng; Wu, Xin-Yan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 40
• Pages of publication: 8072 - 8078
• a: 9.6111 ± 0.0014 Å
• b: 9.9681 ± 0.0014 Å
• c: 13.23 ± 0.0018 Å
• α: 95.407 ± 0.003°
• β: 100.437 ± 0.003°
• γ: 109.697 ± 0.003°
• Cell volume: 1157 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No