Information card for entry 1553805

Structure parameters

• Formula: C22 H20 O3
• Calculated formula: C22 H20 O3
• SMILES: Oc1c(C(=O)c2cc(c3ccccc3)c(O)c(c2C)C)cc(cc1)C
• Title of publication: Selective syntheses of diversely substituted 2-hydroxy-4′-hydroxybenzophenones through [4 + 2] or [3 + 3] annulation of penta-3,4-dien-2-ones with 3-formylchromones
• Authors of publication: Shi, Xiaonan; He, Yan; Zhang, Xinying; Fan, Xuesen
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 1967
• a: 9.8395 ± 0.0017 Å
• b: 10.7013 ± 0.0019 Å
• c: 10.8636 ± 0.0019 Å
• α: 114.335 ± 0.002°
• β: 94.477 ± 0.002°
• γ: 116.312 ± 0.002°
• Cell volume: 885.4 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0628
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No