Information card for entry 7056805

Structure parameters

• Formula: C16 H16 O4
• Calculated formula: C16 H16 O4
• SMILES: CC1(C)Cc2c(C(=O)C1)c1c(c(=O)o2)c(cc(c1)C)O
• Title of publication: Divergent synthesis of 3,4-dihydrodibenzo[b,d]furan-1(2H)-ones and isocoumarins via additive-controlled chemoselective C‒C or C‒N bond cleavage
• Authors of publication: Zuo, Youpeng; He, Xinwei; Ning, Yi; Zhang, Lanlan; Wu, Yuhao; Shang, Yongjia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 1673
• a: 8.8746 ± 0.0006 Å
• b: 15.3282 ± 0.0011 Å
• c: 10.0135 ± 0.0007 Å
• α: 90°
• β: 95.182 ± 0.002°
• γ: 90°
• Cell volume: 1356.59 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No