Information card for entry 7242232

Structure parameters

• Formula: C14 H13 N3 O3
• Calculated formula: C14 H13 N3 O3
• SMILES: O(C(=O)C1=C(NC(=O)NC1c1ccc(cc1)C#N)C)C
• Title of publication: Synthesis, crystal structure and antibacterial studies of dihydropyrimidines and their regioselectively oxidized products
• Authors of publication: Huseynzada, Alakbar E.; Jelch, Christian; Akhundzada, Haji Vahid N.; Soudani, Sarra; Ben Nasr, Cherif; Israyilova, Aygun; Doria, Filippo; Hasanova, Ulviyya A.; Khankishiyeva, Rana F.; Freccero, Mauro
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 6312 - 6329
• a: 23.7495 ± 0.0015 Å
• b: 23.7495 ± 0.0015 Å
• c: 4.8467 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2733.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No