Information card for entry 7157866

Structure parameters

• Chemical name: methyl 5-amino-4-cyano-3-phenyl-1H-pyrrole-2-carboxylate
• Formula: C13 H11 N3 O2
• Calculated formula: C13 H11 N3 O2
• Title of publication: An isoxazole strategy for the synthesis of alkyl 5-amino-4-cyano-1<i>H</i>-pyrrole-2-carboxylates - versatile building blocks for assembling pyrrolo-fused heterocycles.
• Authors of publication: Agafonova, Anastasiya V.; Funt, Liya D.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 1976 - 1984
• a: 7.2529 ± 0.0003 Å
• b: 12.9297 ± 0.0005 Å
• c: 13.0243 ± 0.0005 Å
• α: 85.469 ± 0.003°
• β: 82.621 ± 0.003°
• γ: 73.765 ± 0.003°
• Cell volume: 1161.78 ± 0.08 ų
• Cell temperature: 99.99 ± 0.13 K
• Ambient diffraction temperature: 99.99 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No