Information card for entry 7126633

Structure parameters

• Chemical name: (E)-N-(3-azidoprop-1-en-1-yl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
• Formula: C16 H15 Cl F N4 O2
• Calculated formula: C16 H15 Cl F N4 O2
• SMILES: S(=O)(=O)(N(c1ccc(F)cc1)/C=C/CN=N#N)c1ccc(cc1)C
• Title of publication: Iron(ii)-chloride-catalyzed regioselective azidation of allenamides with TMSN₃.
• Authors of publication: Liu, Yongchun; Ding, Na; Tan, Xiaoju; Li, Xiaoxiao; Zhao, Zhigang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 54
• Pages of publication: 7507 - 7510
• a: 8.6867 ± 0.0005 Å
• b: 8.7858 ± 0.0007 Å
• c: 12.202 ± 0.001 Å
• α: 75.573 ± 0.007°
• β: 74.716 ± 0.006°
• γ: 70.172 ± 0.006°
• Cell volume: 831.86 ± 0.11 ų
• Cell temperature: 295 ± 0.4 K
• Ambient diffraction temperature: 295 ± 0.4 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No