Information card for entry 2231484

Structure parameters

• Chemical name: 1-(4-Methoxyphenyl)-2-methyl-1<i>H</i>-indole-3-carbonitrile
• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: O(C)c1ccc(n2c3ccccc3c(c2C)C#N)cc1
• Title of publication: 1-(4-Methoxyphenyl)-2-methyl-1<i>H</i>-indole-3-carbonitrile
• Authors of publication: Yan, Qiao; Qi, Xiuxiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2312
• a: 7.7381 ± 0.001 Å
• b: 9.4598 ± 0.0014 Å
• c: 9.7976 ± 0.0016 Å
• α: 95.983 ± 0.002°
• β: 95.464 ± 0.004°
• γ: 106.295 ± 0.005°
• Cell volume: 678.79 ± 0.17 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes