Information card for entry 4029041

Structure parameters

• Formula: C12 H10 N2 O
• Calculated formula: C12 H10 N2 O
• SMILES: Oc1n2CCCc3cccc(c23)c1C#N
• Title of publication: Metal-Free Synthesis of 2-Oxindoles via PhI(OAc)2-Mediated Oxidative C-C Bond Formation.
• Authors of publication: Lv, Jinglei; Zhang-Negrerie, Daisy; Deng, Jun; Du, Yunfei; Zhao, Kang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1111
• a: 7.8684 ± 0.0013 Å
• b: 13.971 ± 0.002 Å
• c: 8.8557 ± 0.0016 Å
• α: 90°
• β: 99.47 ± 0.011°
• γ: 90°
• Cell volume: 960.2 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No