Information card for entry 7154352

Structure parameters

• Formula: C10 H8 Cl N3 O4
• Calculated formula: C10 H8 Cl N3 O4
• SMILES: Clc1n2c(c(N(=O)=O)c1)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: 6.3391 ± 0.0012 Å
• b: 7.7064 ± 0.0015 Å
• c: 12.819 ± 0.002 Å
• α: 93.164 ± 0.006°
• β: 102.778 ± 0.006°
• γ: 113.261 ± 0.006°
• Cell volume: 553.93 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No