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Information card for entry 3000464
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| Coordinates | 3000464.cif |
|---|---|
| Structure factors | 3000464.hkl |
| Chemical name | Methyl 5-hydroxy-thieno[2',3':4,5]thieno[3,2-b]benzofuran-4-carboxylate |
|---|---|
| Formula | C14 H8 O4 S2 |
| Calculated formula | C14 H8 O4 S2 |
| SMILES | s1ccc2sc3c4c(oc3c12)ccc(O)c4C(=O)OC |
| Title of publication | Versatile Biaryls and Fused Aromatics through Oxidative Coupling of Hydroquinones with (Hetero)Arenes |
| Authors of publication | Aijima , Takaaki; Ueda, Rina; Nakane, Takanori; Makino, Fumiaki; Ohnishi, Yusuke; Nakajima, Keiichiro; Kamino, Shinichiro; Kurisu, Genji; Namba, Keiichi; Nakata, Hiroki; Mogi, Kaiki; Sajiki, Hironao; Akai, Shuji; Sawama, Yoshinari |
| Journal of publication | ChemistrySelect |
| Year of publication | 2024 |
| a | 3.711 Å |
| b | 13.55 Å |
| c | 22.244 Å |
| α | 95.74° |
| β | 92.86° |
| γ | 91.59° |
| Cell volume | 1110.92 Å3 |
| Cell temperature | 79 K |
| Ambient diffraction temperature | 79 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2335 |
| Weighted residual factors for significantly intense reflections | 0.4658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.639 |
| Diffraction radiation probe | electron |
| Diffraction radiation wavelength | 0.01969 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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