Information card for entry 7251408

Structure parameters

• Common name: (Z)-methyl pyruvate semicarbazone
• Chemical name: Methyl (Z)-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: 36.4109 ± 0.001 Å
• b: 23.9057 ± 0.0009 Å
• c: 7.0463 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6133.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No