Information card for entry 2014967

Structure parameters

• Chemical name: (E)-2-Methyl-3-(2-methyl-2-nitrovinyl)-1H-indole
• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: [nH]1c(c(c2ccccc12)/C=C(C)/N(=O)=O)C
• Title of publication: (<i>E</i>)-2-Methyl-3-(2-methyl-2-nitrovinyl)-1<i>H</i>-indole and (<i>E</i>)-3-(2-methyl-2-nitrovinyl)-2-phenyl-1<i>H</i>-indole
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o527 - o530
• a: 12.1176 ± 0.0003 Å
• b: 11.3888 ± 0.0003 Å
• c: 15.2667 ± 0.0004 Å
• α: 90°
• β: 98.8372 ± 0.001°
• γ: 90°
• Cell volume: 2081.87 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes