Information card for entry 4132402

Structure parameters

• Formula: C20 H19 N3 O4
• Calculated formula: C20 H19 N3 O4
• SMILES: C1(=O)c2ccccc2C(=O)N1C1CCC(=O)N(C1=O)CCCC(=C\C)\C#N
• Title of publication: Direct Access to Versatile Electrophiles via Catalytic Oxidative Cyanation of Alkenes.
• Authors of publication: Gao, De-Wei; Vinogradova, Ekaterina V.; Nimmagadda, Sri Krishna; Medina, Jose M.; Xiao, Yiyang; Suciu, Radu M.; Cravatt, Benjamin F.; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 26
• Pages of publication: 8069 - 8073
• a: 9.8385 ± 0.0009 Å
• b: 10.1022 ± 0.0009 Å
• c: 10.6601 ± 0.0011 Å
• α: 65.532 ± 0.002°
• β: 69.193 ± 0.003°
• γ: 82.563 ± 0.003°
• Cell volume: 901.27 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0683
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No