Information card for entry 2225837

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-3-(2,4-dimethylthiazol-5-yl)-1,2,4- triazolo[3,4-<i>a</i>]isoquinoline
• Formula: C21 H15 Cl N4 S
• Calculated formula: C21 H15 Cl N4 S
• SMILES: s1c(c2n3c(nn2)c2ccccc2cc3c2ccc(Cl)cc2)c(nc1C)C
• Title of publication: 5-(4-Chlorophenyl)-3-(2,4-dimethylthiazol-5-yl)-1,2,4-triazolo[3,4-<i>a</i>]isoquinoline
• Authors of publication: Khan, F. Nawaz; Manivel, P.; Prabakaran, 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: o1056 - o1057
• a: 7.8286 ± 0.0005 Å
• b: 8.1754 ± 0.0006 Å
• c: 15.1264 ± 0.0009 Å
• α: 93.514 ± 0.005°
• β: 94.805 ± 0.005°
• γ: 105.963 ± 0.006°
• Cell volume: 923.92 ± 0.11 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes