Information card for entry 2239856

Structure parameters

• Chemical name: Ethyl 2-({[(4<i>Z</i>)-3,5-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}amino)acetate
• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: O=C1NN(c2ccccc2)C(=O)/C1=C/NCC(=O)OCC
• Title of publication: Crystal structure of ethyl 2-({[(4<i>Z</i>)-3,5-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}amino)acetate
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Mague, Joel T.; Ahmed, Eman A.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o938 - o939
• a: 5.4984 ± 0.0001 Å
• b: 7.3585 ± 0.0002 Å
• c: 16.6265 ± 0.0004 Å
• α: 91.329 ± 0.0009°
• β: 97.325 ± 0.001°
• γ: 99.562 ± 0.001°
• Cell volume: 657.27 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes