Information card for entry 8105275

Structure parameters

• Formula: C13 H12 N2 O3 S
• Calculated formula: C13 H12 N2 O3 S
• Title of publication: Crystal structure of (E)-4-hydroxy-3-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)pent-3-en-2-one, C13H12N2O3S
• Authors of publication: Zou, Juan; Zhao, Chen-Liang; Zhang, Qi-Long; Pan, Lu-Tai; He, Kang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 745 - 746
• a: 12.3541 ± 0.0008 Å
• b: 14.3818 ± 0.001 Å
• c: 7.3757 ± 0.0005 Å
• α: 90°
• β: 96.471 ± 0.002°
• γ: 90°
• Cell volume: 1302.12 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No