(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o692-o693 [ doi:10.1107/S1600536804005653 ]

1-Phenyl-2-phthalimidoethanone

X.-G. Zhang, P. Zhong, M.-L. Hu and H. Hu

Online 31 March 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
R factor = 0.051
wR factor = 0.127
Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT707_ALERT_1_A D...A   Calc   17.948(2), Rep    3.451(2), Dev..    7248.50 Sigma 
              C9   -O1      1.555   3.666                                       
PLAT707_ALERT_1_A D...A   Calc   18.330(2), Rep    3.506(2), Dev..    7412.00 Sigma 
              C9   -O4      1.555   1.555                                       
PLAT707_ALERT_1_A D...A   Calc   17.139(3), Rep    3.206(3), Dev..    4644.33 Sigma 
              C14  -O6      1.555   4.564                                       
PLAT707_ALERT_1_A D...A   Calc   22.840(3), Rep    3.214(3), Dev..    6542.00 Sigma 
              C30  -O3      1.555   4.555                                       
PLAT726_ALERT_1_A H...A   Calc    18.56750, Rep     2.59000 Dev...      15.98 Ang.  
              H9A  -O1      1.555   3.666                                       
PLAT726_ALERT_1_A H...A   Calc    18.61590, Rep     2.56000 Dev...      16.06 Ang.  
              H9B  -O4      1.555   1.555                                       
PLAT726_ALERT_1_A H...A   Calc    17.88460, Rep     2.59000 Dev...      15.29 Ang.  
              H14  -O6      1.555   4.564                                       
PLAT726_ALERT_1_A H...A   Calc    22.15000, Rep     2.57000 Dev...      19.58 Ang.  
              H30  -O3      1.555   4.555                                       
PLAT728_ALERT_1_A D-H..A  Calc       49.14, Rep      147.00 Dev...      97.86 Deg.  
              C9   -H9A  -O1      1.555   1.555   3.666                         
PLAT728_ALERT_1_A D-H..A  Calc       71.39, Rep      165.00 Dev...      93.61 Deg.  
              C9   -H9B  -O4      1.555   1.555   1.555                         
PLAT728_ALERT_1_A D-H..A  Calc       35.87, Rep      124.00 Dev...      88.13 Deg.  
              C14  -H14  -O6      1.555   1.555   4.564                         
PLAT728_ALERT_1_A D-H..A  Calc      137.08, Rep      127.00 Dev...      10.08 Deg.  
              C30  -H30  -O3      1.555   1.555   4.555                         

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C14    -   C15     ..       5.57 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C26    -   C27     ..       5.03 su    

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

  12 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion