Information card for entry 4028247

Structure parameters

• Formula: C20 H15 N3 O0
• Calculated formula: C20 H15 N3
• SMILES: n1(nc(cc1c1ccncc1)c1ccccc1)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: 10.57 ± 0.0006 Å
• b: 12.281 ± 0.0013 Å
• c: 12.175 ± 0.0013 Å
• α: 90°
• β: 94.429 ± 0.007°
• γ: 90°
• Cell volume: 1575.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No