Information card for entry 7250610

Structure parameters

• Formula: C20 H16 N4 O6
• Calculated formula: C20 H16 N4 O6
• Title of publication: H/F replacement in secondary alcohols of sydnones as examples of isostructural OH⋯OC hydrogen bonded dimer structures
• Authors of publication: Dumitrascu, Florea; Popa, Marcel Mirel; Shova, Sergiu; Man, Isabela C.; Draghici, Constantin; Caira, Mino R.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 30
• Pages of publication: 5162 - 5172
• a: 19.8269 ± 0.0013 Å
• b: 5.3804 ± 0.0004 Å
• c: 9.1694 ± 0.0007 Å
• α: 90°
• β: 96.462 ± 0.007°
• γ: 90°
• Cell volume: 971.95 ± 0.12 ų
• Cell temperature: 296 ± 0.9 K
• Ambient diffraction temperature: 296 ± 0.9 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No