Information card for entry 2243178

Structure parameters

• Chemical name: 2-(2-Bromo-5-fluorophenyl)-7-methoxy-3-nitro-2<i>H</i>-thiochromene
• Formula: C16 H11 Br F N O3 S
• Calculated formula: C16 H11 Br F N O3 S
• SMILES: Brc1c(C2Sc3cc(OC)ccc3C=C2N(=O)=O)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: 7.6231 ± 0.0004 Å
• b: 17.3484 ± 0.0008 Å
• c: 11.8345 ± 0.0006 Å
• α: 90°
• β: 106.016 ± 0.002°
• γ: 90°
• Cell volume: 1504.35 ± 0.13 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.07
• 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