(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o342
[ doi:10.1107/S1600536813002997 ]

Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate

P. Karunakar, V. Krishnamurthy, C. R. Girija, V. Krishna, V. P. Vaidya and A. J. Yamuna

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.038
wR factor = 0.102
Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT234_ALERT_4_C Large Hirshfeld Difference C10    --  C11     ..       0.22 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H10B   ..  O4      ..       2.66 Ang. 
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -0.729      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          9      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          6      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         14 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         73      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          45 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   8 ALERT level G = General information/check it is not something unexpected

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


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response:

 Prashantha Karunakar

 Contribution: Growing of crystals (Research Student)

 Krishnamurthy V Contribution: Research guide and confirmational analysis.

 Girija.C.R. Contribution: Crystallographer, Structure determination and
 Research co-guide.

 Krishna V Contribution : Research co-guide and packing features.

 Vaidya V P. Contribution: Compound synthesised

 Kusum K Contribution: Compound synthesised


   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing