(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2447-o2448
[ doi:10.1107/S160053681203139X ]

(2RS)-2-(2,4-Difluorophenyl)-1-[(4-iodobenzyl)(methyl)amino]-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

H.-P. Xiong, S.-H. Gao, C.-T. Li and Z.-J. Wu

Key indicators

Single-crystal X-ray study
T = 293 K, P = 0.0 kPa
Mean (C-C) = 0.005 Å
R factor = 0.039
wR factor = 0.103
Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      3.666      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         10      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT431_ALERT_2_G Short Inter HL..A  Contact  I1     ..  N3      .       3.09 Ang. 
PLAT793_ALERT_4_G The Model has Chirality at C10     (Verify) ....          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         10      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   8 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check