Information card for entry 7157784

Structure parameters

• Formula: C19 H13 N O4
• Calculated formula: C19 H13 N O4
• SMILES: O=N(=O)c1cc(ccc1c1ccccc1)C(=O)c1ccccc1O
• Title of publication: Transition-metal-free cascade benzannulations for synthesizing 2-hydroxybenzophenones
• Authors of publication: He, Xue-Wen; Zhou, Wei; Zhang, Min; Tian, Min-Yi; Wang, Hui-Juan; Tian, You-Ping; Liu, Xiong-Li
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 44
• Pages of publication: 9039 - 9043
• a: 4.2074 ± 0.0004 Å
• b: 12.9179 ± 0.0009 Å
• c: 27.18 ± 0.002 Å
• α: 90°
• β: 94.001 ± 0.007°
• γ: 90°
• Cell volume: 1473.7 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No