Acta Cryst. (2012). E68, o892-o893  [ doi:10.1107/S1600536812008173 ]

Diethyl 2,6-dimethyl-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

H.-K. Fun, C. W. Ooi, S. Malladi, K. N. Shivananda and A. M. Isloor

Online 29 February 2012

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.001 Å
• R factor = 0.041
• wR factor = 0.118
• Data-to-parameter ratio = 27.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.44      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.1 Ratio
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         38      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         25      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          2      

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

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

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