Information card for entry 4038186

Structure parameters

• Formula: C13 H13 Br N2 O2
• Calculated formula: C13 H13 Br N2 O2
• SMILES: Brc1cc2c(NC(=O)[C@]32[C@H](C)[C@H]3C(=O)NC)cc1.Brc1cc2c(NC(=O)[C@@]32[C@@H](C)[C@@H]3C(=O)NC)cc1
• Title of publication: DABCO-Catalyzed Michael/Alkylation Cascade Reactions Involving α-Substituted Ammonium Ylides for the Construction of Spirocyclopropyl Oxindoles: Access to the Powerful Chemical Leads against HIV-1.
• Authors of publication: Chen, Lin; He, Jin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.0013 ± 0.0014 Å
• b: 28.045 ± 0.008 Å
• c: 11.6926 ± 0.0019 Å
• α: 90°
• β: 99.809 ± 0.016°
• γ: 90°
• Cell volume: 2585.4 ± 1 ų
• Cell temperature: 292.65 ± 0.1 K
• Ambient diffraction temperature: 292.65 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No