Information card for entry 7216737

Structure parameters

• Formula: C22 H18 Cl N3 O4
• Calculated formula: C22 H18 Cl N3 O4
• SMILES: Clc1ccc(cc1)C(=O)C1=C2NCCCCN2C(=O)C\1=C\c1ccc(N(=O)=O)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: 9.0486 ± 0.0012 Å
• b: 9.6016 ± 0.0013 Å
• c: 11.8421 ± 0.0016 Å
• α: 99.276 ± 0.002°
• β: 100.169 ± 0.002°
• γ: 99.535 ± 0.002°
• Cell volume: 979.3 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No