Information card for entry 2003722

Structure parameters

• Common name: methyl 3,5-nitro-trans-cinnamate
• Formula: C10 H8 N2 O6
• Calculated formula: C10 H8 N2 O6
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)/C=C/C(=O)OC
• Title of publication: Methyl 3,5-Dinitro-<i>trans</i>-cinnamate
• Authors of publication: Sharma, C. V. K.; Panneerselvam, K.; Desiraju, G. R.; Pilati, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1364 - 1366
• a: 4.842 ± 0.002 Å
• b: 16.848 ± 0.004 Å
• c: 13.489 ± 0.003 Å
• α: 90°
• β: 90.56 ± 0.02°
• γ: 90°
• Cell volume: 1100.4 ± 0.6 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: 0.0938
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1295
• Weighted residual factors for significantly intense reflections: 0.1175
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for significantly intense reflections: 1.228
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No