(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o241
[ doi:10.1107/S1600536813000925 ]

3-(3,4-Dimethoxybenzyl)chroman-4-one

S. Shalini, C. R. Girija, L. Simon, K. K. Srinivasan, T. V. Venkatesha and M. M. Jotani

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
R factor = 0.045
wR factor = 0.142
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT725_ALERT_2_B D-H     Calc     0.93000, Rep     0.96000 Dev...       0.03 Ang. 
              C8   -H8      1.555   1.555                    #         42      

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C6     --  C7      ..        6.0 su   
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -0.680      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT793_ALERT_4_G The Model has Chirality at C2      (Verify) ....          S      
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ...          6      

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

   0 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


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: ...Shalini.S

 Contribution:  Growing of crystals,Data collection, Structure determination
  (Research
  Student)

 Girija.C.R.
 Contribution: Principal Supervisor working in the area of crystallography.

 Lalitha Simon.
         Contribution: Synthesis of the compound

 K.K. Srinivasan
 Contribution: Synthesis of the compound

 T.V.Venkatesha
 Contribution: Research Co-guide for the overall supervision of thesis.

 M.M.Jotani
 Contribution : Useful interaction and suggestions.


   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