(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2116 [ doi:10.1107/S160053680902950X ]

4-{(Z)-(sec-Butylamino)(phenyl)methylene}-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one

H.-Z. Xu, J.-P. Xu, Y.-W. Yuan, J. Zhang and Y.-Q. Zhu

Online 8 August 2009

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.047
wR factor = 0.135
Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.66 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.15 Ratio
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C10     

Alert level G
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................      17.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         16      
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT793_ALERT_4_G The Model has Chirality at C19     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C19'    (Verify) ....          R      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check