Information card for entry 4037859

Structure parameters

• Formula: C30 H20 O6 S
• Calculated formula: C30 H20 O6 S
• SMILES: C(=O)(C)Oc1c(c2ccccc2c(c1)C1(C(=O)c2ccc3ccccc3c2O1)c1sccc1)OC(=O)C
• 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: 7.9733 ± 0.001 Å
• b: 10.7024 ± 0.0014 Å
• c: 14.7112 ± 0.0019 Å
• α: 84.455 ± 0.007°
• β: 80.196 ± 0.006°
• γ: 74.507 ± 0.006°
• Cell volume: 1190.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No