Information card for entry 7155714

Structure parameters

• Formula: C25 H24 N4 O5
• Calculated formula: C25 H24 N4 O5
• SMILES: C1(=O)N(Cc2c(noc2)c2c1cccc2)C(C(=O)NC1CCCCC1)c1cc(ccc1)N(=O)=O
• Title of publication: Direct access to isoxazolino and isoxazolo benzazepines from 2-((hydroxyimino)methyl) benzoic acid via a post-Ugi heteroannulation
• Authors of publication: Balalaie, Saeed; Shamakli, Mohammad; Nikbakht, Ali -; S. Alavijeh, Nahid; Rominger, Frank -; Rostamizadeh, Shahnaz; Bijanzadeh, Hamid Raza -
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.6689 ± 0.0003 Å
• b: 10.6916 ± 0.0004 Å
• c: 13.0284 ± 0.0004 Å
• α: 77.844 ± 0.003°
• β: 81.09 ± 0.003°
• γ: 71.413 ± 0.003°
• Cell volume: 1113.85 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No