Information card for entry 2236085

Structure parameters

• Chemical name: 4-Methylphenyl quinoline-2-carboxylate
• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: O(C(=O)c1nc2ccccc2cc1)c1ccc(cc1)C
• Title of publication: 4-Methylphenyl quinoline-2-carboxylate
• Authors of publication: Fazal, E.; Jasinski, Jerry P.; Krauss, Shannon T.; Sudha, B. S.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3231 - o3232
• a: 11.5421 ± 0.0002 Å
• b: 17.3191 ± 0.0003 Å
• c: 26.6667 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5330.64 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes