Information card for entry 7152888

Structure parameters

• Formula: C17 H11 N O
• Calculated formula: C17 H11 N O
• SMILES: O=C1C(=C(c2c1cccc2)C#N)c1c(cccc1)C
• Title of publication: Palladium(ii)-catalyzed synthesis of functionalized indenones via oxidation and cyclization of 2-(2-arylethynylphenyl)acetonitriles.
• Authors of publication: Chen, Xuxing; He, Qian; Xie, Yuyuan; Yang, Chunhao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 2582 - 2585
• a: 7.7325 ± 0.0003 Å
• b: 8.863 ± 0.0003 Å
• c: 9.8596 ± 0.0003 Å
• α: 82.255 ± 0.002°
• β: 68.663 ± 0.002°
• γ: 78.619 ± 0.002°
• Cell volume: 615.55 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0586
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.634
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No