Information card for entry 4036582

Structure parameters

• Formula: C26 H23 N3 O3
• Calculated formula: C26 H23 N3 O3
• SMILES: O=C(Nc1c(c(n(c1c1ccccc1)c1ccccc1)C)C(=O)OCC)c1ncccc1
• Title of publication: Cascade Oxidative Coupling/Cyclization: A Gateway to 3-Amino Polysubstituted Five-Membered Heterocycles.
• Authors of publication: Li, Kaizhi; You, Jingsong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2327 - 2339
• a: 10.5769 ± 0.0004 Å
• b: 10.9393 ± 0.0004 Å
• c: 11.0491 ± 0.0004 Å
• α: 73.609 ± 0.003°
• β: 78.749 ± 0.003°
• γ: 65.477 ± 0.004°
• Cell volume: 1111.37 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0586
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No