Information card for entry 7156905

Structure parameters

• Formula: C15 H11 N O2 S
• Calculated formula: C15 H11 N O2 S
• Title of publication: Convenient one-pot access to 2H-3-nitrothiochromenes from 2-bromobenzaldehydes, sodium sulfide and β-nitrostyrenes.
• Authors of publication: Le, Thi Thu Huong; Youhei, Chitose; Le, Quy Hien; Nguyen, Thanh Binh; Mac, Dinh Hung
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 26
• Pages of publication: 6355 - 6358
• a: 8.9636 ± 0.0003 Å
• b: 10.3969 ± 0.0004 Å
• c: 13.4271 ± 0.0005 Å
• α: 90°
• β: 94.862 ± 0.001°
• γ: 90°
• Cell volume: 1246.82 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0344
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No