Information card for entry 2243177

Structure parameters

• Chemical name: 2-(2-Bromo-5-fluorophenyl)-8-ethoxy-3-nitro-2<i>H</i>-thiochromene
• Formula: C17 H13 Br F N O3 S
• Calculated formula: C17 H13 Br F N O3 S
• SMILES: Brc1c(C2Sc3c(C=C2N(=O)=O)cccc3OCC)cc(F)cc1
• Title of publication: Crystal structures of 2-(2-bromo-5-fluorophenyl)-8-ethoxy-3-nitro-2<i>H</i>-thiochromene and 2-(2-bromo-5-fluorophenyl)-7-methoxy-3-nitro-2<i>H</i>-thiochromene
• Authors of publication: Pham, Chien Thang; Mac, Dinh Hung; Bui, Thai Thanh Thu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1783 - 1786
• a: 7.6695 ± 0.0012 Å
• b: 10.6867 ± 0.0018 Å
• c: 12.2767 ± 0.0019 Å
• α: 64.686 ± 0.004°
• β: 80.76 ± 0.004°
• γ: 70.395 ± 0.004°
• Cell volume: 856.7 ± 0.2 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes