Information card for entry 7158791

Structure parameters

• Formula: C16 H17 N3 O3
• Calculated formula: C16 H17 N3 O3
• SMILES: C1CC[C@@]23C(=O)n4cccc4[C@@H]([C@@H]4[C@H]2C(=O)N(C4=O)CC)N13.C1CC[C@]23C(=O)n4cccc4[C@H]([C@H]4[C@@H]2C(=O)N(C4=O)CC)N13
• Title of publication: Synthesis of bridgehead-azacycles <i>via</i> dual C-N/C-C annulation of α-amino acids, aminals and maleimides.
• Authors of publication: Thadem, Nagender; Rajesh, Manda; Balaboina, Harikrishna; Das, Saibal
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• a: 6.722 ± 0.0003 Å
• b: 19.1925 ± 0.0007 Å
• c: 11.3024 ± 0.0005 Å
• α: 90°
• β: 103.638 ± 0.002°
• γ: 90°
• Cell volume: 1417.03 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0558
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No