(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o835-o836 [ doi:10.1107/S1600536804009158 ]

4-{[1-(Methoxycarbonyl)-3-(methylsulfanyl)propylamino](phenyl)methylidene}3-methyl-1-phenylpyrazol-5(4H)-one

H.-Z. Xu, Y.-Q. Zhu, X. Zhang, X. Chen and H.-L. Zhu

Online 24 April 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.063
wR factor = 0.199
Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.72 Ratio 

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.64 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     -   C20     ..       5.16 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         N3     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         O3     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C18     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C22     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C12    -C17           1.37 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C23    -   C24    ...       1.35 Ang.  

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion