Information card for entry 7161157

Structure parameters

• Formula: C13 H17 N3 O3
• Calculated formula: C13 H17 N3 O3
• Title of publication: Intramolecular difunctionalization of alkynes involving cascade radical 1,4-heteroaryl migrations and formal total synthesis of a β-imidazolyl-γ-lactam alkaloid: isoanantine
• Authors of publication: Huang, Yu-Tong; Chang, Che-Chien
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 5.8928 ± 0.0006 Å
• b: 13.3792 ± 0.0015 Å
• c: 16.7377 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No