Information card for entry 7251245

Structure parameters

• Formula: C21 H21 N3 O5
• Calculated formula: C21 H21 N3 O5
• Title of publication: NaHMDS/B(C6F5)3-promoted diastereoselective Friedel–Crafts alkylation of indoles/pyrroles with N-tert-butanesulfinylimines: towards the asymmetric synthesis of bisindole alkaloid Calcicamide B
• Authors of publication: Zhang, Guangshuai; Chen, Xin; Liu, Yan; Peng, Rui; Xu, Mengwei; Yan, Si; Xiao, Jin; Liu, Zishu; Min, Qing; Liao, Gang; Wang, Xiaoji; Qin, Shuanglin
• Journal of publication: RSC Advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 51
• Pages of publication: 43421 - 43425
• a: 9.5132 ± 0.0002 Å
• b: 9.5132 ± 0.0002 Å
• c: 39.0933 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3063.98 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No