Information card for entry 7154349

Structure parameters

• Formula: C12 H9 F3 N2 O3
• Calculated formula: C12 H9 F3 N2 O3
• SMILES: FC(F)(F)C(=O)c1n2c(cc1)cc(nc2)C(=O)OCC
• Title of publication: Flow synthesis of ethyl isocyanoacetate enabling the telescoped synthesis of 1,2,4-triazoles and pyrrolo-[1,2-c]pyrimidines.
• Authors of publication: Baumann, Marcus; Rodriguez Garcia, Antonio M.; Baxendale, Ian R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4231 - 4239
• a: 12.5161 ± 0.001 Å
• b: 14.0082 ± 0.0011 Å
• c: 27.051 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4742.8 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No