Information card for entry 1505678

Structure parameters

• Formula: C21 H16 F N3 O2
• Calculated formula: C21 H16 F N3 O2
• SMILES: c1cccc2c1C(=N\NC(=O)c1ccncc1)\CC(c1ccc(cc1)F)O2
• 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: 11.654 ± 0.005 Å
• b: 5.471 ± 0.002 Å
• c: 26.609 ± 0.01 Å
• α: 90°
• β: 102.416 ± 0.006°
• γ: 90°
• Cell volume: 1656.9 ± 1.1 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 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: 0.0695
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No