Information card for entry 1555997

Structure parameters

• Formula: C21 H15 N3 O2
• Calculated formula: C21 H15 N3 O2
• SMILES: c1cc2ccccc2c2c(c(n(c12)c1ccc(cc1)C(=O)OC)N)C#N
• Title of publication: Advanced Nitroso Aldol Reaction: Metal-Free Cross-Coupling of Anilines with Silyl Enol Ethers en Route to α-Amino Ketones.
• Authors of publication: Ramakrishna, Isai; Bhajammanavar, Vinod; Mallik, Sumitava; Baidya, Mahiuddin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 516 - 519
• a: 7.1592 ± 0.0002 Å
• b: 9.8482 ± 0.0004 Å
• c: 12.3493 ± 0.0005 Å
• α: 81.6372 ± 0.0018°
• β: 83.2218 ± 0.0016°
• γ: 80.227 ± 0.0017°
• Cell volume: 845.03 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No