(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1507-o1508 [ doi:10.1107/S1600536806009603 ]

2-Phenyl-N-(p-tolylsulfonyl)aziridine

J. Zhu, M.-J. Zhang, Q.-W. Liu and Z.-H. Pan

Online 22 March 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.003 Å
R factor = 0.043
wR factor = 0.118
Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S1     -   O2      ..       9.78 su    

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C11    -   C12     ..       5.11 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C12    -   C13     ..       5.69 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT701_ALERT_1_C Bond    Calc    1.365(3), Rep    1.370(4), Dev..       1.67 Sigma 
              C12  -C13     1.555   1.555                                       
PLAT741_ALERT_1_C Bond    Calc     0.90(2), Rep     0.90000 ......    Missing su    
              C7   -H7      1.555   1.555                                       
PLAT741_ALERT_1_C Bond    Calc     0.88(3), Rep     0.88000 ......    Missing su    
              C8   -H8A     1.555   1.555                                       
PLAT741_ALERT_1_C Bond    Calc     0.94(3), Rep     0.94000 ......    Missing su    
              C8   -H8B     1.555   1.555                                       

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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