Information card for entry 7251407

Structure parameters

• Common name: (E)-methyl pyruvate semicarbazone
• Chemical name: methyl (E)-2-(2-carbamoylhydrazineylidene)propanoate
• Formula: C5 H9 N3 O3
• Calculated formula: C5 H9 N3 O3
• Title of publication: Competing hydrogen bonding and acyclic π-stacking between hydrogen-bridged quasi-rings in Z- and E-methyl pyruvate semicarbazone: a quantitative interaction energy analysis
• Authors of publication: Raičević, Vidak; Radulović, Niko S.; Banić, Nemanja; Leovac, Vukadin M.; Rodić, Marko V.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 47
• Pages of publication: 7721 - 7733
• a: 4.1764 ± 0.0004 Å
• b: 7.4068 ± 0.001 Å
• c: 12.223 ± 0.0013 Å
• α: 90.144 ± 0.01°
• β: 97.506 ± 0.009°
• γ: 91.316 ± 0.01°
• Cell volume: 374.76 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No