Information card for entry 4037857

Structure parameters

• Formula: C18 H13 Br O2
• Calculated formula: C18 H13 Br O2
• SMILES: Brc1ccc(CC(=O)c2ccc3ccccc3c2O)cc1
• Title of publication: Ac2O-Mediated Dearylacetylative Dimerization of 2-Arylacetyl-1-naphthols. Synthesis of Naphtho[1,2-b]furan-3-ones.
• Authors of publication: Chang, Meng-Yang; Chen, Kuan-Ting; Hsiao, Yu-Ting; Chen, Shin-Mei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 16.3545 ± 0.0007 Å
• b: 11.9821 ± 0.0005 Å
• c: 7.3657 ± 0.0003 Å
• α: 90°
• β: 100.21 ± 0.001°
• γ: 90°
• Cell volume: 1420.54 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No