Information card for entry 2232065

Structure parameters

• Chemical name: Ethyl 5-hydroxy-6-oxo-4-phenyl-5,6-dihydro-4<i>H</i>- cyclopenta[<i>b</i>]thiophene-5-carboxylate
• Formula: C16 H14 O4 S
• Calculated formula: C16 H14 O4 S
• SMILES: s1ccc2c1C(=O)[C@@](O)([C@@H]2c1ccccc1)C(=O)OCC.s1ccc2c1C(=O)[C@](O)([C@H]2c1ccccc1)C(=O)OCC
• Title of publication: Ethyl 5-hydroxy-6-oxo-4-phenyl-5,6-dihydro-4<i>H</i>-cyclopenta[<i>b</i>]thiophene-5-carboxylate
• Authors of publication: McAdam, C. John; Moratti, Stephen C.; Simpson, Jim; Shi, Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2764 - o2765
• a: 7.7407 ± 0.0004 Å
• b: 9.1005 ± 0.0004 Å
• c: 10.5035 ± 0.0005 Å
• α: 84.84 ± 0.003°
• β: 80.929 ± 0.003°
• γ: 88.086 ± 0.003°
• Cell volume: 727.56 ± 0.06 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes