Information card for entry 1501683

Structure parameters

• Formula: C14 H10 O2
• Calculated formula: C14 H10 O2
• SMILES: O1c2ccccc2[C@@H](C1=O)c1ccccc1
• Title of publication: Actual structure, thermodynamic driving force, and mechanism of benzofuranone-typical compounds as antioxidants in solution.
• Authors of publication: Zhu, Xiao-Qing; Zhou, Jian; Wang, Chun-Hua; Li, Xiu-Tao; Jing, Sha
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 13
• Pages of publication: 3588 - 3603
• a: 8.1037 ± 0.0016 Å
• b: 10.127 ± 0.002 Å
• c: 12.519 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1027.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No