Information card for entry 2240595

Structure parameters

• Chemical name: 2-Amino-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
• Formula: C21 H19 N O4 S
• Calculated formula: C21 H19 N O4 S
• SMILES: c12ccccc1c1c(C(C(=C(N)O1)C(=O)OCC)c1ccc(cc1)OC)s2
• Title of publication: Crystal structure of ethyl 2-amino-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
• Authors of publication: Bakhouch, Mohamed; Kerbal, Abdelali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o366 - o367
• a: 11.8355 ± 0.0007 Å
• b: 18.6222 ± 0.0011 Å
• c: 9.011 ± 0.0005 Å
• α: 90°
• β: 106.502 ± 0.002°
• γ: 90°
• Cell volume: 1904.25 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes