(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1972 [ doi:10.1107/S1600536811026092 ]

2-Amino-6-(pyrrolidin-1-yl)-4-p-tolylpyridine-3,5-dicarbonitrile

S. A. Inglebert, J. Kamalraja, G. Vasuki and K. Sethusankar

Online 9 July 2011

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.044
wR factor = 0.119
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C13    --  C14     ..        5.4 su   
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1B    ...          ?      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      

Alert level G
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          8      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00500 Deg. 
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         17 Perc.
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C2     -   C17    ...       1.42 Ang. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C4     -   C18    ...       1.43 Ang. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          8      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         99     
              C6   -N3   -C6'     1.555   1.555   1.555             16.90 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        101     
              C9'  -N3   -C9      1.555   1.555   1.555             15.90 Deg. 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         48      

   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
  11 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   2 ALERT type 5 Informative message, check