Information card for entry 2003879

Structure parameters

• Formula: C9 H20 N4 O4
• Calculated formula: C9 H20 N4 O4
• SMILES: O=C(NN=C1CCC(NC(=O)C)CC1)N.O.O
• Title of publication: 4-Acetamidocyclohexanone Semicarbazone Dihydrate
• Authors of publication: Zhou, K.-J.; Di Maio, G.; Portalone, G.; Li, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1844 - 1846
• a: 8.871 ± 0.002 Å
• b: 7.397 ± 0.002 Å
• c: 20.393 ± 0.004 Å
• α: 90°
• β: 93.83 ± 0.02°
• γ: 90°
• Cell volume: 1335.2 ± 0.5 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.066
• Goodness-of-fit parameter for significantly intense reflections: 1.79
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No