(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2910 [ doi:10.1107/S1600536810040274 ]

N-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium benzoate

H. Feng, Y. J. Zhou, B. T. Xing, Y. G. Qi and Z. Wu

Online 23 October 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.042
wR factor = 0.110
Data-to-parameter ratio = 19.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.43      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

Alert level G
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT793_ALERT_4_G The Model has Chirality at C7      (Verify) ....          R      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 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
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check