Information card for entry 2016112

Structure parameters

• Chemical name: Methyl 3-(2-nitrophenylhydrazono)butanoate
• Formula: C11 H13 N3 O4
• Calculated formula: C11 H13 N3 O4
• SMILES: c1(c(N(=O)=O)cccc1)N\N=C(C)\CC(=O)OC
• 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: 12.1494 ± 0.0004 Å
• b: 5.1355 ± 0.0002 Å
• c: 18.6969 ± 0.0006 Å
• α: 90°
• β: 102.079 ± 0.002°
• γ: 90°
• Cell volume: 1140.73 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes