Information card for entry 2242971

Structure parameters

• Chemical name: 1-(4-Methoxyphenyl)-3-(thiophen-3-yl)prop-1-en-3-one
• Formula: C14 H12 O2 S
• Calculated formula: C14 H12 O2 S
• SMILES: s1cc(cc1)/C=C/C(=O)c1ccc(cc1)OC
• Title of publication: Some chalcones derived from thiophene-3-carbaldehyde: synthesis and crystal structures
• Authors of publication: Vu Quoc, Trung; Tran Thi Thuy, Duong; Dang Thanh, Thuan; Phung Ngoc, Thanh; Nguyen Thien, Vuong; Nguyen Thuy, Chinh; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 957 - 963
• a: 16.4118 ± 0.0013 Å
• b: 5.8387 ± 0.0005 Å
• c: 12.6456 ± 0.0009 Å
• α: 90°
• β: 97.279 ± 0.007°
• γ: 90°
• Cell volume: 1201.98 ± 0.17 ų
• Cell temperature: 294.07 ± 0.1 K
• Ambient diffraction temperature: 294.07 ± 0.1 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: 0.067
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes