Information card for entry 8107564

Structure parameters

• Formula: C18 H14 O3
• Calculated formula: C18 H14 O3
• SMILES: O1c2ccccc2C(=O)C=C1CC(=O)c1ccccc1C
• Title of publication: Synthesis and crystal structure of 2-(2-oxo-2-(o-tolyl)ethyl)-4H-chromen-4-one, C18H14O3
• Authors of publication: Liu, Yi; Zhao, Zhimeng; Zhang, Yuming; Liu, Feng; Chen, Yang; Xiao, Tao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 4
• Pages of publication: 795 - 796
• a: 7.7539 ± 0.0001 Å
• b: 8.2606 ± 0.0001 Å
• c: 11.6271 ± 0.0002 Å
• α: 86.877 ± 0.001°
• β: 78.944 ± 0.001°
• γ: 68.908 ± 0.001°
• Cell volume: 681.861 ± 0.018 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No