Information card for entry 7154865

Structure parameters

• Formula: C22 H22 N2 O2
• Calculated formula: C22 H22 N2 O2
• SMILES: N12N(C(=O)c3c(C2=O)cccc3)C(=C(c2c1cccc2)CCC)CCC
• Title of publication: Synthesis of cinnolines via Rh(iii)-catalysed dehydrogenative C-H/N-H functionalization: aggregation induced emission and cell imaging.
• Authors of publication: Mayakrishnan, Sivakalai; Arun, Yuvaraj; Balachandran, Chandrasekar; Emi, Nobuhiko; Muralidharan, Doraiswamy; Perumal, Paramasivan Thirumalai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1958 - 1968
• a: 8.894 ± 0.003 Å
• b: 8.626 ± 0.003 Å
• c: 23.755 ± 0.009 Å
• α: 90°
• β: 99.61 ± 0.007°
• γ: 90°
• Cell volume: 1796.9 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0986
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No