(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1373-o1374 [ doi:10.1107/S1600536806008464 ]

2-[3-(Methylphenoxymethyl)-5-phenyl-4H-1,2,4-triazol-4-yl]benzoic acid

Rajnikant, Dinesh, M. B. Deshmukh and A. Shawney

Online 15 March 2006

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
R factor = 0.047
wR factor = 0.115
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.97 Deg.

Author Response: The entire data has been collected in the theta range of 2.25 to 24.97 Deg and MoKa radiation has been used for data collection. Usually the theta range for the data collection with MoKa radiation is 2-25 Deg. The value of sin(thata)/lambda is 0.594 which is quite close to 0.6 (i.e. 25 degrees MoKa).

PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.87 Ratio 

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         45 Perc. 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.75 Ratio 

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion