Information card for entry 2222835

Structure parameters

• Chemical name: (4-Fluorophenyl)[6-(2-furyl)-7-nitro-2,3,4,6,7,8-hexahydro-1<i>H</i>- pyrido[1,2-<i>a</i>]pyrimidin-9-yl]methanone
• Formula: C19 H18 F N3 O4
• Calculated formula: C19 H18 F N3 O4
• SMILES: Fc1ccc(C(=O)C2=C3NCCCN3[C@@H]([C@@H](N(=O)=O)C2)c2occc2)cc1.Fc1ccc(C(=O)C2=C3NCCCN3[C@H]([C@H](N(=O)=O)C2)c2occc2)cc1
• Title of publication: (4-Fluorophenyl)[6-(2-furyl)-7-nitro-2,3,4,6,7,8-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-yl]methanone
• Authors of publication: Yaqub, Muhammad; Shafiq, Zahid; Qureshi, Ashfaq M.; Najam-ul-Haq, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1869
• a: 15.375 ± 0.003 Å
• b: 7.0706 ± 0.0014 Å
• c: 15.255 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1658.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes