Information card for entry 8106553

Structure parameters

• Formula: C23 H17 F2 N5 O S
• Calculated formula: C23 H17 F2 N5 O S
• SMILES: c1ccc(C2CC(c3ccc(cc3)F)N(c3nc(c(/N=N/c4ccc(cc4)F)s3)C)N=2)o1
• Title of publication: Crystal structure of (E)-2-(5-(4-fluorophenyl)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-5-((4-fluorophenyl)diazenyl)-4-methylthiazole, C23H17F2N5OS
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 413 - 415
• a: 5.2272 ± 0.0004 Å
• b: 26.7398 ± 0.0015 Å
• c: 15.2645 ± 0.001 Å
• α: 90°
• β: 97.726 ± 0.007°
• γ: 90°
• Cell volume: 2114.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1016
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1371
• 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: No