Information card for entry 2225116

Structure parameters

• Chemical name: Ethyl 3-methyl-4-oxo-4,5-dihydro-1<i>H</i>- pyrrolo[2,3-<i>d</i>]pyridazine-2-carboxylate
• Formula: C10 H11 N3 O3
• Calculated formula: C10 H11 N3 O3
• SMILES: c12c(c(=O)[nH]nc1)c(c(C(=O)OCC)[nH]2)C
• Title of publication: Ethyl 3-methyl-4-oxo-4,5-dihydro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyridazine-2-carboxylate
• Authors of publication: Chen, Shi-Quan; Jiang, Kai; Wang, Shi-Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o259
• a: 8.003 ± 0.0016 Å
• b: 9.774 ± 0.002 Å
• c: 13.37 ± 0.003 Å
• α: 90°
• β: 90.17 ± 0.03°
• γ: 90°
• Cell volume: 1045.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes