Information card for entry 7154350

Structure parameters

• Formula: C12 H8 Br F3 N2 O3
• Calculated formula: C12 H8 Br F3 N2 O3
• SMILES: Brc1cc(n2c1cc(nc2)C(=O)OCC)C(=O)C(F)(F)F
• 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: 6.7929 ± 0.0001 Å
• b: 9.5186 ± 0.0002 Å
• c: 10.322 ± 0.0002 Å
• α: 102.643 ± 0.003°
• β: 91.759 ± 0.003°
• γ: 104.107 ± 0.003°
• Cell volume: 629.09 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No