[Open access]

[Contents scheme]

Acta Cryst. (2014). E70, o622-o623
[ doi:10.1107/S1600536814008204 ]

3-[(4-Phen­oxy­phen­yl)sulfan­yl]-5-phenyl-1H-1,2,4-triazole

R. Ben Othman, M. Marchivie, F. Suzenet and S. Routier


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... S1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C12 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C15 Check PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C9 -C14 1.37 Ang. PLAT741_ALERT_1_C Bond Calc 1.390(2), Rep 1.39000 ...... Missing su C6 -C1 1.555 1.555 # 10 PLAT741_ALERT_1_C Bond Calc 1.390(2), Rep 1.39000 ...... Missing su C6 -C5 1.555 1.555 # 11 PLAT741_ALERT_1_C Bond Calc 1.390(3), Rep 1.39000 ...... Missing su C1 -C2 1.555 1.555 # 13 PLAT741_ALERT_1_C Bond Calc 1.390(3), Rep 1.39000 ...... Missing su C2 -C3 1.555 1.555 # 15 PLAT741_ALERT_1_C Bond Calc 1.390(3), Rep 1.39000 ...... Missing su C3 -C4 1.555 1.555 # 17 PLAT741_ALERT_1_C Bond Calc 1.390(3), Rep 1.39000 ...... Missing su C4 -C5 1.555 1.555 # 19 PLAT741_ALERT_1_C Bond Calc 1.390(3), Rep 1.39000 ...... Missing su C15 -C16 1.555 1.555 # 31 PLAT741_ALERT_1_C Bond Calc 1.390(3), Rep 1.39000 ...... Missing su C15 -C20 1.555 1.555 # 32 PLAT741_ALERT_1_C Bond Calc 1.390(3), Rep 1.39000 ...... Missing su C16 -C17 1.555 1.555 # 35 PLAT741_ALERT_1_C Bond Calc 1.390(4), Rep 1.39000 ...... Missing su C17 -C18 1.555 1.555 # 37 PLAT741_ALERT_1_C Bond Calc 1.390(3), Rep 1.39000 ...... Missing su C18 -C19 1.555 1.555 # 39 PLAT741_ALERT_1_C Bond Calc 1.390(3), Rep 1.39000 ...... Missing su C19 -C20 1.555 1.555 # 41 PLAT742_ALERT_1_C Angle Calc 120.00(15), Rep 120.00 ...... Missing su C1 -C6 -C5 1.555 1.555 1.555 # 11 PLAT742_ALERT_1_C Angle Calc 120.00(16), Rep 120.00 ...... Missing su C2 -C1 -C6 1.555 1.555 1.555 # 14 PLAT742_ALERT_1_C Angle Calc 120.00(18), Rep 120.00 ...... Missing su C3 -C2 -C1 1.555 1.555 1.555 # 17 PLAT742_ALERT_1_C Angle Calc 119.99(18), Rep 120.00 ...... Missing su C2 -C3 -C4 1.555 1.555 1.555 # 20 PLAT742_ALERT_1_C Angle Calc 120.01(16), Rep 120.00 ...... Missing su C3 -C4 -C5 1.555 1.555 1.555 # 23 PLAT742_ALERT_1_C Angle Calc 120.00(16), Rep 120.00 ...... Missing su C4 -C5 -C6 1.555 1.555 1.555 # 26 PLAT742_ALERT_1_C Angle Calc 120.02(18), Rep 120.00 ...... Missing su C16 -C15 -C20 1.555 1.555 1.555 # 46 PLAT742_ALERT_1_C Angle Calc 119.99(19), Rep 120.00 ...... Missing su C15 -C16 -C17 1.555 1.555 1.555 # 50 PLAT742_ALERT_1_C Angle Calc 120.00(19), Rep 120.00 ...... Missing su C18 -C17 -C16 1.555 1.555 1.555 # 53 PLAT742_ALERT_1_C Angle Calc 120.0(2), Rep 120.00 ...... Missing su C19 -C18 -C17 1.555 1.555 1.555 # 56 PLAT742_ALERT_1_C Angle Calc 120.00(19), Rep 120.00 ...... Missing su C18 -C19 -C20 1.555 1.555 1.555 # 59 PLAT742_ALERT_1_C Angle Calc 119.99(18), Rep 120.00 ...... Missing su C19 -C20 -C15 1.555 1.555 1.555 # 62 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.217 Check PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 Note
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 4 Note PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 4 Why ?
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 30 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 27 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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