Information card for entry 2227557

Structure parameters

• Chemical name: 3-(Pyridin-2-yl)coumarin
• Formula: C14 H9 N O2
• Calculated formula: C14 H9 N O2
• SMILES: c12ccccc1cc(c(=O)o2)c1ccccn1
• Title of publication: 3-(Pyridin-2-yl)coumarin
• Authors of publication: Da, Yu-Xia; Quan, Zheng-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2872
• a: 7.1107 ± 0.0003 Å
• b: 13.9635 ± 0.0005 Å
• c: 21.2867 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2113.56 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0961
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes