Information card for entry 7154351

Structure parameters

• Formula: C10 H8 I N3 O4
• Calculated formula: C10 H8 I N3 O4
• SMILES: Ic1cc(n2c1cc(nc2)C(=O)OCC)N(=O)=O
• 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: 14.7611 ± 0.0003 Å
• b: 4.6408 ± 0.0003 Å
• c: 17.1279 ± 0.0003 Å
• α: 90°
• β: 90.424 ± 0.002°
• γ: 90°
• Cell volume: 1173.29 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No