(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o460 [ doi:10.1107/S1600536811002200 ]

Ethyl 3-oxo-2-(2-phenylhydrazinylidene)butanoate: a re-determination

S. C. Gupta, D. K. Mandal, A. Rani, A. Sahay and S. M. Prasad

Online 22 January 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.052
wR factor = 0.185
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3A    --  C9      ..       5.85 su   
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         65      

Alert level G
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.12      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      15.00 Perc.
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         51     
              O3B  -C9   -O3A     1.555   1.555   1.555             36.00 Deg. 
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
   6 ALERT level G = General alerts; check

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