Information card for entry 2230998

Structure parameters

• Chemical name: Ethyl 2-amino-4-phenyl-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
• Formula: C20 H17 N O3 S
• Calculated formula: C20 H17 N O3 S
• SMILES: s1c2c(OC(=C(C2c2ccccc2)C(=O)OCC)N)c2c1cccc2
• Title of publication: Ethyl 2-amino-4-phenyl-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
• Authors of publication: Boughaleb, Adil; Zouihri, Hafid; Gmouh, Said; Kerbal, Abdelali; El yazidi, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2106
• a: 8.6612 ± 0.0003 Å
• b: 5.9156 ± 0.0002 Å
• c: 32.3008 ± 0.001 Å
• α: 90°
• β: 94.962 ± 0.002°
• γ: 90°
• Cell volume: 1648.77 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes