Information card for entry 1513907

Structure parameters

• Formula: C21 H16 O3 S
• Calculated formula: C21 H16 O3 S
• SMILES: c1(c2c3ccccc3ccc2oc1c1ccc2c(c1)OCCO2)SC
• Title of publication: I2-Promoted Selective Oxidative Cross-Coupling/Annulation of 2-Naphthols with Methyl Ketones: A Strategy To Build Naphtho[2,1-b]furan-1(2H)-ones with a Quaternary Center.
• Authors of publication: Gao, Qinghe; Wu, Xia; Liu, Shan; Wu, Anxin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1732 - 1735
• a: 22.141 ± 0.003 Å
• b: 9.7407 ± 0.0014 Å
• c: 18.082 ± 0.004 Å
• α: 90°
• β: 120.784 ± 0.002°
• γ: 90°
• Cell volume: 3350.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No