Information card for entry 7159446

Structure parameters

• Chemical name: SKP-02
• Formula: C21 H15 Br N2
• Calculated formula: C21 H15 Br N2
• SMILES: Brc1ccc(n2nc(c3ccccc3)cc2c2ccccc2)cc1
• Title of publication: Copper-catalyzed tandem cyclization/arylation of α,β-alkynic hydrazones with diaryliodonium salts: synthesis of <i>N</i>-arylpyrazoles.
• Authors of publication: Parida, Sushanta Kumar; Joshi, Saurav; Murarka, Sandip
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 28
• Pages of publication: 5784 - 5789
• a: 10.9325 ± 0.0005 Å
• b: 16.9864 ± 0.0007 Å
• c: 9.6085 ± 0.0005 Å
• α: 90°
• β: 108.177 ± 0.005°
• γ: 90°
• Cell volume: 1695.29 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0437
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No