(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1464-o1466 [ doi:10.1107/S1600536803019007 ]

(Z)-2-Thiophen-3-ylmethylene-1-aza-bicyclo[2.2.2]octan-3-one

V. N. Sonar, S. Parkin and P. A. Crooks

Online 11 September 2003

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
R factor = 0.045
wR factor = 0.122
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       7.70 Deg.  
              C5'  -C2   -S1      1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       8.10 Deg.  
              C5   -C4   -S1'     1.555   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C12 H13 N O S                                                     

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

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