Information card for entry 4517279

Structure parameters

• Formula: C16 H12 O4
• Calculated formula: C16 H12 O4
• SMILES: o1c2c3ccccc3ccc2c(C(=O)OCC)cc1=O
• 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: 6.5821 ± 0.0014 Å
• b: 10.142 ± 0.002 Å
• c: 10.29 ± 0.002 Å
• α: 63.671 ± 0.005°
• β: 84.888 ± 0.006°
• γ: 87.848 ± 0.006°
• Cell volume: 613.2 ± 0.2 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: 0.078
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0734
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No