Information card for entry 1505679

Structure parameters

• Formula: C21 H16 F N3 O2
• Calculated formula: C21 H16 F N3 O2
• SMILES: c1cccc(c1O)C1CC(c2ccc(cc2)F)N(C(=O)c2ccncc2)N=1
• Title of publication: Microwave-Assisted Reaction of 2‘-Hydroxychalcones with Hydrazides to Synthesize Flavanone Hydrazone and 4,5-Dihydropyrazole Derivatives
• Authors of publication: Nie, Aihua; Huang, Ziwei
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 655
• a: 9.705 ± 0.001 Å
• b: 5.644 ± 0.0006 Å
• c: 15.603 ± 0.0016 Å
• α: 90°
• β: 98.293 ± 0.002°
• γ: 90°
• Cell volume: 845.72 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No