Information card for entry 2239361

Structure parameters

• Chemical name: Ethyl 2-amino-4-(3-nitrophenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
• Formula: C20 H16 N2 O5 S
• Calculated formula: C20 H16 N2 O5 S
• SMILES: c12ccccc1c1c(C(C(=C(N)O1)C(=O)OCC)c1cccc(c1)N(=O)=O)s2
• Title of publication: Ethyl 2-amino-4-(3-nitrophenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
• Authors of publication: Bakhouch, Mohamed; Al Houari, Ghali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o587
• a: 8.367 ± 0.0002 Å
• b: 9.4319 ± 0.0002 Å
• c: 12.8948 ± 0.0004 Å
• α: 102.505 ± 0.001°
• β: 106.493 ± 0.001°
• γ: 94.84 ± 0.001°
• Cell volume: 940.96 ± 0.04 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: 0.0542
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes