Information card for entry 4032129

Structure parameters

• Formula: C12 H12 N4 O
• Calculated formula: C12 H12 N4 O
• SMILES: O=C1NC(n2nc(c3ccccc3)cn2)CC1
• 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: 18.8598 ± 0.0012 Å
• b: 6.0858 ± 0.0005 Å
• c: 9.8418 ± 0.0006 Å
• α: 90°
• β: 95.853 ± 0.006°
• γ: 90°
• Cell volume: 1123.72 ± 0.14 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: 0.0668
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No