Information card for entry 7218579

Structure parameters

• Formula: C25 H22 N2 O2
• Calculated formula: C25 H22 N2 O2
• SMILES: c1(c(cc(CCn2c(c3c(cccc3)n2)C#Cc2ccccc2)cc1)OC)OC
• Title of publication: Regioselective one-pot, three-component synthesis of substituted 2H-indazoles from nitroarylaldehyde, alkyne and amine catalyzed by CuBr/Zn(OTf)2 system
• Authors of publication: Saikia, Anil; Unnava, Ramanjaneyulu; Indukuri, Kiran; Sarkar, Sujit
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 5.1346 ± 0.0002 Å
• b: 15.012 ± 0.0004 Å
• c: 26.4598 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2039.54 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.747
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No