Information card for entry 2232636

Structure parameters

• Chemical name: 3-Benzylamino-2-cyano-<i>N</i>-[<i>N</i>-(2- fluorophenyl)carbamoyl]-3-(methylsulfanyl)acrylamide
• Formula: C19 H17 F N4 O2 S
• Calculated formula: C19 H17 F N4 O2 S
• SMILES: S(C(=C(\C(=O)NC(=O)Nc1ccccc1F)C#N)\NCc1ccccc1)C
• Title of publication: 3-Benzylamino-2-cyano-<i>N</i>-[<i>N</i>-(2-fluorophenyl)carbamoyl]-3-(methylsulfanyl)acrylamide
• Authors of publication: Zhong, Shihua; Fan, Mingliang; Liu, Jianbing; Liu, Bingyu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3230
• a: 9.2415 ± 0.0018 Å
• b: 10.047 ± 0.002 Å
• c: 11.0949 ± 0.0019 Å
• α: 73.312 ± 0.006°
• β: 66.88 ± 0.006°
• γ: 84.295 ± 0.007°
• Cell volume: 907.4 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0464
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes