Information card for entry 7061896

Structure parameters

• Formula: C11 H12 Cl N3 O
• Calculated formula: C11 H12 Cl N3 O
• SMILES: c1ccccc1c1nnn(c1)CC(O)CCl
• 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: 28.11 ± 0.003 Å
• b: 10.0413 ± 0.0009 Å
• c: 8.0483 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2271.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1716
• Residual factor for significantly intense reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.2916
• Weighted residual factors for all reflections included in the refinement: 0.3453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No