Information card for entry 4028249

Structure parameters

• Formula: C21 H15 Cl N2
• Calculated formula: C21 H15 Cl N2
• SMILES: c1ccc(cc1)c1cc(c2ccc(cc2)Cl)nn1c1ccccc1
• 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: 19.0435 ± 0.0007 Å
• b: 5.8998 ± 0.0002 Å
• c: 15.716 ± 0.0005 Å
• α: 90°
• β: 111.362 ± 0.002°
• γ: 90°
• Cell volume: 1644.43 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No