Information card for entry 4032130

Structure parameters

• Formula: C22 H19 N3 O
• Calculated formula: C22 H19 N3 O
• SMILES: n1(CC(O)(c2ccccc2)c2ccccc2)nnc(c2ccccc2)c1
• Title of publication: Metal-free Cross-Dehydrogenative Coupling of HN-azoles with α-C(sp(3))-H Amides via C-H Activation and Its Mechanistic and Application Studies.
• Authors of publication: Aruri, Hariprasad; Singh, Umed; Kumar, Mukesh; Sharma, Sumit; Aithagani, Sravan Kumar; Gupta, Vivek K.; Mignani, Serge; Vishwakarma, Ram A.; Singh, Parvinder Pal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1000 - 1012
• a: 9.2268 ± 0.0006 Å
• b: 10.1429 ± 0.0005 Å
• c: 19.5322 ± 0.0014 Å
• α: 90°
• β: 100.626 ± 0.006°
• γ: 90°
• Cell volume: 1796.6 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No