Information card for entry 7061893

Structure parameters

• Formula: C17 H19 Cl2 Cu N3 O2
• Calculated formula: C17 H19 Cl2 Cu N3 O2
• SMILES: [Cu]12(Cl)(Cl)[n]3ccccc3[C@H]3[N]41C(CO3)(CC)CO[C@H]4c1cccc[n]21.[Cu]12(Cl)(Cl)[n]3ccccc3[C@@H]3[N]41C(CO3)(CC)CO[C@@H]4c1cccc[n]21
• Title of publication: Green catalytic synthesis of symmetric and non-symmetric β-hydroxy-1,2,3-triazoles by using epichlorohydrin in the presence of Cu(ii) coordination compounds containing oxazole ligands
• Authors of publication: Ajormal, Fatemeh; Bikas, Rahman; Noshiranzadeh, Nader; Kozakiewicz-Piekarz, Anna; Lis, Tadeusz
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 40
• Pages of publication: 19468 - 19481
• a: 9.8712 ± 0.001 Å
• b: 13.0188 ± 0.0012 Å
• c: 14.006 ± 0.0015 Å
• α: 90°
• β: 100.771 ± 0.01°
• γ: 90°
• Cell volume: 1768.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No