Information card for entry 7158345

Structure parameters

• Formula: C23 H26 N4 O
• Calculated formula: C23 H26 N4 O
• SMILES: O1/C(=N\C(CC(C)(C)C)(C)C)c2c(n3nnc(c13)c1ccccc1)cccc2
• Title of publication: A Pd-catalyzed one-pot cascade consisting of C-C/C-O/N-N bond formation to access benzoxazine fused 1,2,3-triazoles.
• Authors of publication: Soam, Pooja; Gaba, Hashmita; Mandal, Debasish; Tyagi, Vikas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 45
• Pages of publication: 9936 - 9945
• a: 15.2432 ± 0.0013 Å
• b: 6.8557 ± 0.0004 Å
• c: 19.6543 ± 0.0015 Å
• α: 90°
• β: 99.415 ± 0.007°
• γ: 90°
• Cell volume: 2026.3 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No