Information card for entry 8107324

Structure parameters

• Formula: C11 H11 Cl O2 S
• Calculated formula: C11 H11 Cl O2 S
• SMILES: Clc1ccc(SC(=C(\O)C)\C(=O)C)cc1
• Title of publication: Crystal structure of (E)-3-((4-chlorophenyl)thio)-4-hydroxypent-3-en-2-one, C11H11ClO2S
• Authors of publication: Yuan, Fei; Guo, Ya-Fei; Ma, Jun-Ying; Guo, Ke-Wen; Xu, Zhi-Cong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1163 - 1165
• a: 5.7516 ± 0.0007 Å
• b: 7.4097 ± 0.0012 Å
• c: 27.461 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1170.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No