Information card for entry 7134872

Structure parameters

• Formula: C31 H34 N2 O4
• Calculated formula: C31 H34 N2 O4
• Title of publication: Nickel-catalyzed sequential 1,2-<i>N</i>-migration/BCBs ring-opening to access spirocyclobutyl β-amino acid esters.
• Authors of publication: Li, Xin-Yu; Xiao, Mei-Qiu; Zhou, Li-Juan; Zhang, Jia-Qi; Zhao, Meng-Yan; Wang, Shuo-Wen; Tang, Shi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 71
• Pages of publication: 13473 - 13476
• a: 10.52568 ± 0.00011 Å
• b: 20.80933 ± 0.00019 Å
• c: 12.23495 ± 0.00012 Å
• α: 90°
• β: 96.5124 ± 0.0009°
• γ: 90°
• Cell volume: 2662.56 ± 0.05 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No