Information card for entry 8107303

Structure parameters

• Formula: C15 H10 O3 S
• Calculated formula: C15 H10 O3 S
• SMILES: s1c(C(=O)CC2Oc3c(C(=O)C=2)cccc3)ccc1
• Title of publication: Synthesis and crystal structure of 2-(2-oxo-2-(thiophen-2-yl)ethyl)-4H-chromen-4-one, C15H10O3S
• Authors of publication: Chen, Yang; Xiao, Tao; Liu, Feng; Yan, Xiaolong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1097 - 1099
• a: 12.391 ± 0.005 Å
• b: 21.034 ± 0.008 Å
• c: 10.777 ± 0.004 Å
• α: 90°
• β: 113.589 ± 0.007°
• γ: 90°
• Cell volume: 2574.1 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1226
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No