Information card for entry 7216736

Structure parameters

• Formula: C21 H15 F N3 O4
• Calculated formula: C21 H15 F N3 O4
• SMILES: Fc1ccc(C(=O)c2c3n(CCCN3)c(=O)cc2c2cc(N(=O)=O)ccc2)cc1
• Title of publication: Efficient and regioselective synthesis of bicyclic pyrrolidones or bicyclic pyridones by cyclocondensation of heterocyclic ketene aminals with nitro-phenylpropiolate
• Authors of publication: Fan, Juan; Yang, Qin-Yi; He, Guojin; Xie, Xiaoguang; Zhu, Hong-You; Jin, Yi; Lin, Jun
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 7.9126 ± 0.0011 Å
• b: 9.8932 ± 0.0013 Å
• c: 12.7628 ± 0.0017 Å
• α: 67.925 ± 0.002°
• β: 81.427 ± 0.002°
• γ: 86.609 ± 0.002°
• Cell volume: 915.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No