Information card for entry 2242970

Structure parameters

• Chemical name: 1-(4-Hydroxyphenyl)-3-(thiophen-3-yl)prop-1-en-3-one
• Formula: C13 H10 O2 S
• Calculated formula: C13 H10 O2 S
• SMILES: s1cc(cc1)/C=C/C(=O)c1ccc(cc1)O
• 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: 11.0808 ± 0.0005 Å
• b: 9.0251 ± 0.0005 Å
• c: 22.8157 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.69 ± 0.19 ų
• Cell temperature: 294 ± 0.2 K
• Ambient diffraction temperature: 294 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1338
• 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: Yes