Information card for entry 2241406

Structure parameters

• Chemical name: 2-Amino-3-cyano-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran
• Formula: C19 H14 N2 O2 S
• Calculated formula: C19 H14 N2 O2 S
• SMILES: c12ccccc1c1c(C(C(=C(N)O1)C#N)c1ccc(cc1)OC)s2
• Title of publication: Crystal structure of 2-amino-3-cyano-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran
• Authors of publication: Bakhouch, Mohamed; El Yazidi, Mohamed; Kerbal, Abdelali; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1043 - o1044
• a: 6.0469 ± 0.0003 Å
• b: 10.8135 ± 0.0005 Å
• c: 13.326 ± 0.0006 Å
• α: 109.943 ± 0.002°
• β: 93.226 ± 0.002°
• γ: 95.439 ± 0.002°
• Cell volume: 811.76 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes