Information card for entry 2218175

Structure parameters

• Chemical name: Methyl 2-(2-hydroxybenzylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Formula: C17 H17 N O3 S
• Calculated formula: C17 H17 N O3 S
• SMILES: s1c(/N=C/c2c(O)cccc2)c(C(=O)OC)c2CCCCc12
• Title of publication: Methyl 2-(2-hydroxybenzylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Authors of publication: Akkurt, Mehmet; Karaca, Selvi; Asiri, Abdullah Mohamed; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o869
• a: 7.6107 ± 0.0004 Å
• b: 21.2154 ± 0.0009 Å
• c: 11.1827 ± 0.0007 Å
• α: 90°
• β: 123.342 ± 0.004°
• γ: 90°
• Cell volume: 1508.41 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes