Information card for entry 2209934

Structure parameters

• Chemical name: (E)-1-Benzyl-3-(2-nitrovinyl)-1H-indole
• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: n1(cc(c2ccccc12)/C=C/N(=O)=O)Cc1ccccc1
• Title of publication: (<i>E</i>)-1-Benzyl-3-(2-nitrovinyl)-1<i>H</i>-indole
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3328 - o3330
• a: 4.9846 ± 0.0001 Å
• b: 16.5617 ± 0.0005 Å
• c: 16.9822 ± 0.0006 Å
• α: 90°
• β: 97.222 ± 0.0014°
• γ: 90°
• Cell volume: 1390.82 ± 0.07 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes