(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2114
[ doi:10.1107/S1600536812025342 ]

Ethyl 1-aminonaphtho[2,1-b]furan-2-carboxylate

K. S. Madan, E. Shruthi, A. M. Sagar, M. M. M. Abdoh, V. P. Vaidya and N. K. Lokanath

Key indicators

Single-crystal X-ray study
T = 103 K
Mean (C-C) = 0.004 Å
R factor = 0.045
wR factor = 0.117
Data-to-parameter ratio = 7.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.45      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0044 Ang  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C15 H13 N O3                                                     

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.02
           From the CIF: _reflns_number_total               1288
           Count of symmetry unique reflns         1287
           Completeness (_total/calc)            100.08%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         1
           Fraction of Friedel pairs measured     0.001
           Are heavy atom types Z>Si present         no
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          2      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          69 Perc.

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 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: ... All the authors have equal contributions to this work MKS -- Solved and analyzed the structure ES -- Synthesis SAM -- Crystallization MMMA -- Data collection and processing VVP -- Pharmacological Studies NKL -- Guide and Corresponding author


   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