Information card for entry 7208131

Structure parameters

• Formula: C21 H18 F3 N O4
• Calculated formula: C21 H18 F3 N O4
• SMILES: C(c1ccc(c2c(cc3cc(c(cc3n2)OC)OC)C(=O)OCC)cc1)(F)(F)F
• Title of publication: Construction of a quinoline ring via a 3-component reaction in water: crystal structure analysis and H-bonding patterns of a 2-aryl quinoline
• Authors of publication: Reddy, T. Ram; Reddy, L. Srinivasula; Reddy, G. Rajeshwar; Yarbagi, Kaviraj; Lingappa, Y.; Rambabu, D.; Krishna, G. Rama; Reddy, C. Malla; Kumar, K. Shiva; Pal, Manojit
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1870
• a: 13.6247 ± 0.0014 Å
• b: 8.6852 ± 0.0008 Å
• c: 17.0833 ± 0.0019 Å
• α: 90°
• β: 112.949 ± 0.002°
• γ: 90°
• Cell volume: 1861.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No