Information card for entry 2010289

Structure parameters

• Common name: 5-(1-aminopyrazolylmethylene)-Meldrum's acid
• Chemical name: 5-(1-aminopyrazolylmethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C10 H11 N3 O4
• Calculated formula: C10 H11 N3 O4
• SMILES: O1C(C)(C)OC(=O)C(=C/Nn2nccc2)\C1=O
• Title of publication: Two <i>N</i>-aminoazolylmethylene derivatives of Meldrum's acid
• Authors of publication: Blake, Alexander J.; Gould, Robert O.; Irving, Iain; McNab, Hamish; Morrow, Mark
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1935 - 1938
• a: 5.4407 ± 0.001 Å
• b: 10.341 ± 0.002 Å
• c: 10.714 ± 0.002 Å
• α: 107.351 ± 0.007°
• β: 96.814 ± 0.011°
• γ: 100.9 ± 0.015°
• Cell volume: 555.04 ± 0.19 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: 0.0409
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.0691
• Goodness-of-fit parameter for all reflections: 0.187
• Goodness-of-fit parameter for significantly intense reflections: 0.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No