Information card for entry 1508629

Structure parameters

• Formula: C15 H11 N3 O
• Calculated formula: C15 H11 N3 O
• SMILES: O(c1cc2c(n(c(c2)C#N)c2ncccc2)cc1)C
• Title of publication: Palladium-assisted regioselective C-H cyanation of heteroarenes using isonitrile as cyanide source.
• Authors of publication: Xu, Shuguang; Huang, Xiaomei; Hong, Xiaohu; Xu, Bin
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4614 - 4617
• a: 7.713 ± 0.005 Å
• b: 14.167 ± 0.005 Å
• c: 11.379 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.102 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1211 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No