Information card for entry 1553571

Structure parameters

• Formula: C15 H17 Cl N2 O3
• Calculated formula: C15 H17 Cl N2 O3
• SMILES: Clc1cc2c(NC(=O)[C@@]32C(C)([C@@H](NC3)C(=O)OC)C)cc1
• Title of publication: Formal [3 + 2] cycloaddition of α-unsubstituted isocyanoacetates and methyleneindolinones: enantioselective synthesis of spirooxindoles
• Authors of publication: Peng, Xiao-Jiao; Ho, Yee Ann; Wang, Zhi-Peng; Shao, Pan-Lin; Zhao, Yu; He, Yun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 81
• a: 7.2915 ± 0.0005 Å
• b: 12.7983 ± 0.001 Å
• c: 15.9552 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1488.92 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No