Information card for entry 7150929

Structure parameters

• Common name: Methyl 4-(thien-2-yl)-6-trifluormethyl-salicylate
• Chemical name: Methyl 4-(thien-2-yl)-6-trifluormethyl-salicylate
• Formula: C13 H9 F3 O3 S
• Calculated formula: C13 H9 F3 O3 S
• SMILES: c1(c(cc(cc1C(F)(F)F)c1cccs1)O)C(=O)OC
• Title of publication: One-pot synthesis of 6-(thien-2-yl)- and 6-(fur-2-yl)salicylates based on regioselective [3 + 3] cyclocondensations of 1,3-bis(trimethylsilyloxy)-1,3-butadienes
• Authors of publication: Hussain, Ibrar; Riahi, Abdolmajid; Yawer, Mirza Arfan; Villinger, Alexander; Fischer, Christine; Görls, Helmar; Langer, Peter
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3542 - 3551
• a: 13.84 ± 0.003 Å
• b: 4.931 ± 0.001 Å
• c: 35.86 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2447.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No