Information card for entry 4516088

Structure parameters

• Formula: C14 H15 N O2
• Calculated formula: C14 H15 N O2
• SMILES: O=C1C(C(=O)C(C)(C)C)=CNc2c1cccc2
• Title of publication: Three-Component One-Pot Approach to Highly Efficient and Sustainable Synthesis of the Functionalized Quinolones via Linear/Branched Domino Protocols, Key Synthetic Methods for the Floxacin of Quinolone Drugs.
• Authors of publication: Bai, Hairui; Liu, Fujun; Wang, Xiaojing; Wang, Ping; Huang, Chao
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 11233 - 11251
• a: 12.6496 ± 0.0017 Å
• b: 9.9333 ± 0.0013 Å
• c: 19.755 ± 0.003 Å
• α: 90°
• β: 100.395 ± 0.002°
• γ: 90°
• Cell volume: 2441.5 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1162
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No