Information card for entry 4132401

Structure parameters

• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: O=C1N(C(=O)c2c1cccc2)CCC(=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: 8.6821 ± 0.0008 Å
• b: 9.2577 ± 0.0007 Å
• c: 14.8443 ± 0.0012 Å
• α: 71.884 ± 0.002°
• β: 76.084 ± 0.002°
• γ: 79.136 ± 0.002°
• Cell volume: 1092.31 ± 0.16 ų
• Cell temperature: 100 ± 2 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: 0.0483
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No