Information card for entry 1542330

Structure parameters

• Common name: 4-pyridyl-coumarin
• Formula: C15 H9 N O3
• Calculated formula: C15 H9 N O3
• SMILES: o1c2c(cc(C(=O)c3ccncc3)c1=O)cccc2
• Title of publication: Crystal structure of 4-isonicotinoyl coumarin
• Authors of publication: Koleva, B. B.; Nikolova, R.; Zareva, S.; Kolev, T.; Mayer-Figge, H.; Sheldrick, W. S.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 27 - 28
• a: 7.8507 ± 0.0016 Å
• b: 16.361 ± 0.003 Å
• c: 9.826 ± 0.002 Å
• α: 90°
• β: 107.13 ± 0.03°
• γ: 90°
• Cell volume: 1206.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1364
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No