Information card for entry 7124257

Structure parameters

• Formula: C22 H18 O5
• Calculated formula: C22 H18 O5
• Title of publication: Construction of Benzofuranone Library via Metal-Free, One-Pot Intermolecular Condensation and Their Application as Efficient Estrogen Receptor β Modulators
• Authors of publication: Peng, Xueke; Hu, Zhiye; Zhang, Jing; Ning, Wentao; Zhang, Silong; Dong, Chune; Shi, Xiaodong; Zhou, Haibing
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.176 ± 0.005 Å
• b: 10.351 ± 0.005 Å
• c: 11.107 ± 0.006 Å
• α: 96.843 ± 0.009°
• β: 108.663 ± 0.009°
• γ: 113.73 ± 0.008°
• Cell volume: 876.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1439
• Residual factor for significantly intense reflections: 0.1305
• Weighted residual factors for significantly intense reflections: 0.3963
• Weighted residual factors for all reflections included in the refinement: 0.4022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No