Information card for entry 7054633

Structure parameters

• Formula: C24.5 H18 N2 O7
• Calculated formula: C24.5 H18 N2 O7
• SMILES: c12cc(O)ccc2C=C(C2=C(C(NC(=O)N2)c2ccc(O)cc2)C(=O)OCC)C(=O)O1.CCCCC
• Title of publication: Synthesis and mechanism of novel fluorescent coumarin-dihydropyrimidinone dyads obtained by Biginelli multicomponent reaction
• Authors of publication: Vitório, Felipe; Pereira, Thiago Moreira; Castro, Rosane Nora; Guedes, Guilherme Pereira; Graebin, Cedric Stephan; Kümmerle, Arthur Eugen
• Journal of publication: New J. Chem.
• Year of publication: 2015
• a: 9.2503 ± 0.0005 Å
• b: 10.679 ± 0.0006 Å
• c: 13.4211 ± 0.0006 Å
• α: 76.141 ± 0.002°
• β: 77.031 ± 0.002°
• γ: 64.664 ± 0.002°
• Cell volume: 1152.1 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No