Acta Cryst. (2004). E60, o801-o803  [ doi:10.1107/S1600536804008281 ]

{2-[(1,5-Dimethyl-2-phenyl-3-oxo-2,3-dihydro-1H-pyrazol-4-ylimino)methyl]phenoxy}acetic acid methanol hemisolvate

Z.-L. You, H.-L. Zhu and W.-S. Liu

Online 17 April 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• R factor = 0.068
• wR factor = 0.123
• Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         38 Perc. 
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C28     

Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      10.14
            Cell volume su given      =       7.00
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95       
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 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    -   C11     ..       5.44 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C8     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C35    -C40           1.37 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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

Copyright © International Union of Crystallography
IUCr Webmaster