Information card for entry 1543352

Structure parameters

• Chemical name: Ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate
• Formula: C18 H13 F2 N O2
• Calculated formula: C18 H13 F2 N O2
• SMILES: Fc1cc(c2nc3c(cccc3)c(c2)C(=O)OCC)cc(F)c1
• Title of publication: Ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate: a second triclinic polymorph
• Authors of publication: Shashidhar Bharadwaj, S.; Kumara, Karthik; Poojary, Boja; Yathirajan, H. S.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160739
• a: 8.9998 ± 0.0008 Å
• b: 9.0314 ± 0.0006 Å
• c: 10.2747 ± 0.0005 Å
• α: 67.15 ± 0.02°
• β: 72.45 ± 0.03°
• γ: 82.91 ± 0.03°
• Cell volume: 733.76 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0837
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes