Information card for entry 7160305

Structure parameters

• Chemical name: adduct_6i
• Formula: C20 H16 Br N3 O2
• Calculated formula: C20 H16 Br N3 O2
• Title of publication: Asymmetric synthesis of spiro[oxindole-3,2'-pyrrolidine]s through organocatalytic 1,3-dipolar cycloaddition <i>via</i> cycloreversion of precursor isatinimine homodimers.
• Authors of publication: Liu, Qian; Yoshikawa, Isao; Okuyama, Kohsaku; Kudo, Kazuaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 1098 - 1103
• a: 7.8995 ± 0.0001 Å
• b: 10.5371 ± 0.0002 Å
• c: 21.3743 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1779.15 ± 0.05 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0258
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No