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Information card for entry 2242970
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| Coordinates | 2242970.cif |
|---|---|
| Structure factors | 2242970.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215712 (current) | 2019-06-05 | cif/ hkl/ Adding structures of 2242970, 2242971, 2242972, 2242973 via cif-deposit CGI script. |
2242970.cif 2242970.hkl |
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Users of the data should acknowledge the original authors of the
structural data.