Information card for entry 2235202

Structure parameters

• Chemical name: 3-(2-Methyl-2-nitropropyl)-1<i>H</i>-indole
• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: O=N(=O)C(Cc1c2ccccc2[nH]c1)(C)C
• Title of publication: 3-(2-Methyl-2-nitropropyl)-1<i>H</i>-indole
• Authors of publication: Fang, Zheng; Zhang, Feng; Zou, Bao-hua; Guo, Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1758
• a: 6.117 ± 0.0012 Å
• b: 10.123 ± 0.002 Å
• c: 18.868 ± 0.004 Å
• α: 90°
• β: 91.36 ± 0.03°
• γ: 90°
• Cell volume: 1168 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1304
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes