(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3224
[ doi:10.1107/S1600536812043851 ]

5-(Diphenylmethylidene)pyrrolidin-2-one

T.-F. Hsu, Y.-R. Chen, B.-H. Huang and M.-J. Chen

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.074
wR factor = 0.225
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      9.360      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      4.006      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.70 mm   
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.12      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          1      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        534      

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

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