(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o887 [ doi:10.1107/S1600536809008988 ]

(Z)-Ethyl 3-[bis(4-chloro-3-ethyl-1-methyl-1H-pyrazol-5-ylcarbonyl)amino]-3-(4-chlorophenyl)-2-cyanopropanoate

D. Zhang, X. Zhang and L. Guo

Online 28 March 2009

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.065
wR factor = 0.170
Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.85 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C18     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C24'     

Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.90 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C24     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C22    -   C23    ...       1.38 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C15    -   C16    ...       1.44 Ang. 

Alert level G
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................       9.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         12      

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

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