Information card for entry 4518324

Structure parameters

• Formula: C11 H8 N4 O4
• Calculated formula: C11 H8 N4 O4
• Title of publication: 2,6-Dicyano-4-pyrone as a Novel and Multifarious Building Block for the Synthesis of 2,6-Bis(hetaryl)-4-pyrones and 2,6-Bis(hetaryl)-4-pyridinols
• Authors of publication: Obydennov, Dmitrii L.; Simbirtseva, Alena E.; Piksin, Sergey E.; Sosnovskikh, Vyacheslav Y.
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 51
• Pages of publication: 33406 - 33420
• a: 11.414 ± 0.0014 Å
• b: 10.9106 ± 0.0009 Å
• c: 9.0833 ± 0.0011 Å
• α: 90°
• β: 100.36 ± 0.012°
• γ: 90°
• Cell volume: 1112.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1361
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.2384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No