Information card for entry 2235718

Structure parameters

• Chemical name: 1-Methyl-4-[(1<i>E</i>)-2-nitroprop-1-en-1-yl]benzene
• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• SMILES: c1(ccc(cc1)C)/C=C(C)/N(=O)=O
• Title of publication: 1-Methyl-4-[(1<i>E</i>)-2-nitroprop-1-en-1-yl]benzene
• Authors of publication: Li, Zhao-Bo; Shen, Li-Li; Zheng, Jian-An
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2065
• a: 11.061 ± 0.0005 Å
• b: 7.584 ± 0.0004 Å
• c: 22.642 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1899.36 ± 0.16 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes