Information card for entry 7061407

Structure parameters

• Formula: C30 H24 N4 O5
• Calculated formula: C30 H24 N4 O5
• SMILES: c1cc(C2=NN(C3(C(=O)N(C(=O)N(C)C3=O)C)C2C2C(=O)c3ccccc3OC=2)c2ccccc2)ccc1C
• Title of publication: An experimental and computational study of new spiro-barbituric acid pyrazoline scaffolds: restricted rotation vs. annular tautomerism
• Authors of publication: Alizadeh, Abdolali; Bagherinejad, Akram; Kayanian, Jasmine; Vianello, Robert
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 7242 - 7252
• a: 11.015 ± 0.002 Å
• b: 13.58 ± 0.003 Å
• c: 17.031 ± 0.003 Å
• α: 90°
• β: 96.63 ± 0.03°
• γ: 90°
• Cell volume: 2530.5 ± 0.9 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 4
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No