Information card for entry 7218993

Structure parameters

• Formula: C14 H8 Cl N3 S
• Calculated formula: C14 H8 Cl N3 S
• SMILES: Clc1cc(c2n3c4c(sc3nn2)cccc4)ccc1
• Title of publication: Convenient synthesis of benzo[4,5]thiazolo[2,3-c][1,2,4]triazoles with 1 mol% CuCl2·2H2O as catalyst in water
• Authors of publication: Wen, Li-Rong; Li, Shou-Lei; Zhang, Jian; Li, Ming
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 1581
• a: 7.4354 ± 0.0015 Å
• b: 15.648 ± 0.003 Å
• c: 21.424 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2492.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No