Information card for entry 4517281

Structure parameters

• Formula: C16 H12 O4
• Calculated formula: C16 H12 O4
• SMILES: O1C(=O)/C(=C/C(=O)OCC)c2c1c1ccccc1cc2
• Title of publication: One-Pot Synthesis of 4-Carboalkoxy-Substituted Benzo[h]coumarins from α- and β-Naphthols and Their Excited-State Properties
• Authors of publication: Chandra, Ajeet; Jana, Kanyashree; Moorthy, Jarugu Narasimha
• Journal of publication: ACS Omega
• Year of publication: 2019
• a: 7.8899 ± 0.0005 Å
• b: 8.5877 ± 0.0005 Å
• c: 9.7421 ± 0.0006 Å
• α: 99.496 ± 0.002°
• β: 105.841 ± 0.002°
• γ: 90.879 ± 0.002°
• Cell volume: 625.05 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No