Information card for entry 7161125

Structure parameters

• Formula: C20 H25 Cl N6 O6.5
• Calculated formula: C20 H22 Cl N6 O5
• Title of publication: Dual Function of Cyanoacetic Acid under Visible Light and Dark Conditions: Templating and Catalyzing the Formation of Unexplored Pyrimidine Derivatives and Evaluation of their Antibacterial Activity
• Authors of publication: Shivangi, Shivangi; Mal, Susital; Das, Subrata
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 8.0227 ± 0.0011 Å
• b: 20.042 ± 0.003 Å
• c: 15.413 ± 0.002 Å
• α: 90°
• β: 102.697 ± 0.014°
• γ: 90°
• Cell volume: 2417.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1763
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2453
• Weighted residual factors for all reflections included in the refinement: 0.2961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No