Information card for entry 7150930

Structure parameters

• Formula: C14 H14 O3 S
• Calculated formula: C14 H14 O3 S
• SMILES: s1cccc1c1c(c(O)c(c(c1)C)C)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: 7.0866 ± 0.0005 Å
• b: 9.2066 ± 0.0007 Å
• c: 10.2121 ± 0.0009 Å
• α: 95.843 ± 0.004°
• β: 105.477 ± 0.005°
• γ: 98.661 ± 0.005°
• Cell volume: 627.7 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 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: 0.1367
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No