Information card for entry 2225956

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-3-(2-furyl)-1,2,4-triazolo[3,4-<i>a</i>]isoquinoline
• Formula: C20 H12 Cl N3 O
• Calculated formula: C20 H12 Cl N3 O
• SMILES: Clc1ccc(c2n3c(nnc3c3occc3)c3ccccc3c2)cc1
• Title of publication: 5-(4-Chlorophenyl)-3-(2-furyl)-1,2,4-triazolo[3,4-<i>a</i>]isoquinoline
• Authors of publication: Khan, F. Nawaz; Manivel, P.; Prabakarana, K.; Hathwar, Venkatesha R.; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1061
• a: 9.0281 ± 0.0009 Å
• b: 12.6034 ± 0.0011 Å
• c: 14.6444 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1666.3 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes