Information card for entry 2016113

Structure parameters

• Chemical name: Methyl 3-(2,4-dinitrophenylhydrazono)butanoate
• Formula: C11 H12 N4 O6
• Calculated formula: C11 H12 N4 O6
• SMILES: O(C(=O)C/C(=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1)C)C
• Title of publication: Cyclic and acyclic products from the reactions between methyl 3-oxobutanoate and arylhydrazines
• Authors of publication: Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o462 - o467
• a: 10.61 ± 0.0003 Å
• b: 12.1878 ± 0.0004 Å
• c: 20.522 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2653.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0655
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes