Information card for entry 7221981

Structure parameters

• Chemical name: (R)-Methyl 2-((R)-5-bromo-3-((tert-butoxycarbonyl)amino)-1-methyl-2-oxoindolin-3-yl)-2- isocyano-2-phenylacetate
• Formula: C25 H26 Br Cl2 N3 O5
• Calculated formula: C25 H26 Br Cl2 N3 O5
• SMILES: Brc1cc2[C@](NC(=O)OC(C)(C)C)(C(=O)N(c2cc1)C)[C@]([N]#[C])(c1ccccc1)C(=O)OC.ClCCl
• Title of publication: Cinchona Alkaloid Thiourea Mediated Asymmetric Mannich Reaction of Isocyanoacetates with Isatin-Derived Ketimines and Subsequent Cyclization: Enantioselective Synthesis of Spirooxindole Imidazolines
• Authors of publication: Zhao, Mei-Xin; Jing, Lei; Zhou, Hao; Shi, Min
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.5 ± 0.001 Å
• b: 14.8773 ± 0.0016 Å
• c: 19.875 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2809 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0714
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No