Information card for entry 7154794

Structure parameters

• Chemical name: 3a
• Formula: C18 H13 Cl N2 O
• Calculated formula: C18 H13 Cl N2 O
• SMILES: c1cc(ccc1/C=C/C(=O)/C(=N/c1ccc(cc1)C)C#N)Cl
• Title of publication: DBU-mediated metal-free oxidative cyanation of α-amino carbonyl compounds: using molecular oxygen as the oxidant.
• Authors of publication: Li, Lei; Wang, Qian; Liu, Pei; Meng, Hua; Kan, Xing-Lan; Liu, Qun; Zhao, Yu-Long
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 165 - 171
• a: 3.9823 ± 0.0006 Å
• b: 11.7455 ± 0.0017 Å
• c: 16.58 ± 0.002 Å
• α: 86.931 ± 0.003°
• β: 84.919 ± 0.003°
• γ: 89.788 ± 0.003°
• Cell volume: 771.36 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No