Information card for entry 4027427

Structure parameters

• Formula: C4 H3 K N2 O4
• Calculated formula: C4 H3 K N2 O4
• SMILES: [K+].[O-]N1=NOC(=O)C=1C(=O)C
• Title of publication: E versus Z Diazeniumdiolation of Acetoacetate-Derived Carbanions
• Authors of publication: Navamoney Arulsamy; D. Scott Bohle; Carla L. Holman; Inna Perepichka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7313 - 7318
• a: 8.5716 ± 0.0002 Å
• b: 13.3306 ± 0.0004 Å
• c: 11.4902 ± 0.0004 Å
• α: 90°
• β: 99.517 ± 0.002°
• γ: 90°
• Cell volume: 1294.85 ± 0.07 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No