Information card for entry 8107550

Structure parameters

• Formula: C12 H12 O2 S
• Calculated formula: C12 H12 O2 S
• SMILES: S(C1Oc2c(C(=O)C=1C)cccc2)CC
• Title of publication: Synthesis and crystal structure of 3-methyl-2-(methylthio)-4H-chromen-4-one, C12H12O2S
• Authors of publication: Liu, Feng; Zhang, Yuming; Zhao, Zhimeng; Liu, Yi; 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: 749 - 750
• a: 7.4771 ± 0.0001 Å
• b: 8.686 ± 0.0001 Å
• c: 16.0445 ± 0.0002 Å
• α: 90°
• β: 95.374 ± 0.001°
• γ: 90°
• Cell volume: 1037.45 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No