(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1424 [ doi:10.1107/S1600536810018155 ]

Diethyl 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

P. Zhang and W. Zhu

Online 22 May 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.051
wR factor = 0.162
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.41 Ratio

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Uiso(max)/Uso(min) ...       5.24 Rati
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     --  C2      ..       5.28 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C19     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C18     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         56      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       4.00 Perc.
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C1     -   C2     ...       1.44 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check