Information card for entry 7221980

Structure parameters

• Formula: C24 H24 Br N3 O5
• Calculated formula: C24 H24 Br N3 O5
• SMILES: Brc1cc2[C@]3(N(C=N[C@@]3(c3ccccc3)C(=O)OC)C(=O)OC(C)(C)C)C(=O)N(c2cc1)C
• 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: 8.826 ± 0.0009 Å
• b: 16.2679 ± 0.0017 Å
• c: 16.3883 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2353 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No