Information card for entry 7132142

Structure parameters

• Formula: C25 H28 N4 O
• Calculated formula: C25 H28 N4 O
• SMILES: O=C(Nc1ccc(cc1)C)N=C1N(c2c3c(N1C(C)C)cccc3ccc2)C(C)C
• Title of publication: N-Heterocyclic Imino Catalyzed 1,4-Regioselective Azide-Alkyne Cycloaddition (AAC): A Metal-free Approach
• Authors of publication: Revathi, Shanmugam; Lalasaheb, Aditya Shinde; Mulimani, Rajashekhar K.; Mandal, Debasish; Maity, Amit Ranjan; Garai, Somenath; Ghatak, Tapas
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 8.0389 ± 0.0017 Å
• b: 31.902 ± 0.007 Å
• c: 9.109 ± 0.002 Å
• α: 90°
• β: 109.917 ± 0.006°
• γ: 90°
• Cell volume: 2196.3 ± 0.8 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No