[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o695-o696
[ doi:10.1107/S1600536813009495 ]

3-(Adamantan-1-yl)-4-methyl-1-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

A. A. El-Emam, A.-M.S. Al-Tamimi, K. A. Alrashood, S. W. Ng and E. R. T. Tiekink


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C25
Author Response: This atom - C25 - is of a CF3 group and the F atoms exhibit relatively large displacement parameters. Multiple positions were not resolved for these F atoms.

Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for F2 -- C25 .. 5.4 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C50
Author Response: This atom - C25 - is of a CF3 group and the F atoms exhibit relatively large displacement parameters. Multiple positions were not resolved for these F atoms.
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0059 Ang  
PLAT410_ALERT_2_C Short Intra H...H Contact  H17A   ..  H20     ..       1.99 Ang. 
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.613      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         64 Perc.

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT093_ALERT_1_G No su's on H-positions, refinement reported as . mixed PLAT792_ALERT_1_G Note: The Model has Chirality at C11 (Verify) S PLAT792_ALERT_1_G Note: The Model has Chirality at C36 (Verify) R
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 3 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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