(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o3996 [ doi:10.1107/S1600536807043334 ]

1,3-Dibutyl-1H-purine-2,6(3H,7H)-dione

Z.-L. Jing, M. Yu and X. Chen

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.057
wR factor = 0.147
Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      27.00 Perc.

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          4      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.18      
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          7      
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      17.10 Deg. 
              C10' -N2   -C10     1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      16.10 Deg. 
              C7'  -C6   -C7      1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg. 
              H6A  -C6   -H6C     1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg. 
              H6B  -C6   -H6D     1.555   1.555   1.555                        

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        111      

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

   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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check