Information card for entry 3000464

Structure parameters

• 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 ų
• 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