Information card for entry 7112047

Structure parameters

• Formula: C30 H22 Cl2 N2 O0
• Calculated formula: C30 H22 Cl2 N2
• SMILES: Clc1c2C3=C(c4c(CN3C(=N\C)\c3c(Cl)cccc3)cccc4)C(c3ccccc3)c2ccc1
• Title of publication: MeOTf-induced carboannulation of arylnitriles and aromatic alkynes: a new metal-free strategy to construct indenones
• Authors of publication: Xiaoyu Yan; Song Zou; Peng Zhao; Chanjuan Xi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2775
• a: 16.727 ± 0.003 Å
• b: 6.873 ± 0.0014 Å
• c: 21.026 ± 0.004 Å
• α: 90°
• β: 101.89 ± 0.03°
• γ: 90°
• Cell volume: 2365.4 ± 0.8 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.239
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No