Information card for entry 1548731

Structure parameters

• Chemical name: (<i>E</i>)-2-(3-Oxo-3-phenylprop-1-enyl)thiophene-3-carbaldehyde
• Formula: C14 H10 O2 S
• Calculated formula: C14 H10 O2 S
• SMILES: s1c(/C=C/C(=O)c2ccccc2)c(C=O)cc1
• Title of publication: (<i>E</i>)-2-(3-Oxo-3-phenylprop-1-enyl)thiophene-3-carbaldehyde
• Authors of publication: Elumalai, K.; Raja, R.; Karunakaran, Jayachandran; Mohanakrishnan, Arasambattu K.; Murugesan, K. Sakthi
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180041
• a: 10.4355 ± 0.0004 Å
• b: 8.6955 ± 0.0004 Å
• c: 25.7106 ± 0.0009 Å
• α: 90°
• β: 95.42 ± 0.003°
• γ: 90°
• Cell volume: 2322.6 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes