Information card for entry 4028251

Structure parameters

• Formula: C23 H18 N4
• Calculated formula: C23 H18 N4
• SMILES: n1(nc(cc1c1c2ccccc2n(c1)C)c1cnccc1)c1ccccc1
• Title of publication: Cyclocondensation of Arylhydrazines with 1,3-Bis(het)arylmonothio-1,3-diketones and 1,3-Bis(het)aryl-3-(methylthio)-2-propenones: Synthesis of 1-Aryl-3,5-bis(het)arylpyrazoles with Complementary Regioselectivity
• Authors of publication: S. Vijay Kumar; Santosh K. Yadav; B. Raghava; B. Saraiah; H. Ila; K. S. Rangappa; Arpan Hazra
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4960 - 4973
• a: 9.3639 ± 0.0016 Å
• b: 10.21 ± 0.0018 Å
• c: 10.8034 ± 0.0018 Å
• α: 72.267 ± 0.004°
• β: 69.494 ± 0.003°
• γ: 71.237 ± 0.003°
• Cell volume: 894.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No