(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o66-o67 [ doi:10.1107/S1600536808039081 ]

4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate

H.-K. Fun, R. Kia, K. S. Girish and B. Kalluraya

Online 10 December 2008

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.055
wR factor = 0.161
Data-to-parameter ratio = 21.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          6      

Alert level C
            Value of measurement temperature given =   100.000
            Value of melting point given =    79.000
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.63 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C21A   ..  C22A    ..       3.19 Ang. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         42      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         14      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       4.70 Deg. 
              C20A -N4A  -C20C    1.555   1.555   1.555                        
PLAT793_ALERT_4_G The Model has Chirality at C10A    (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C10B    (Verify) ....          R      

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

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