Acta Cryst. (2012). E68, o91  [ doi:10.1107/S1600536811052706 ]

3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1⁶,2-benzothiazin-2-yl)methyl]benzonitrile

N. Sattar, H. L. Siddiqui, T. Hussain, S. Aslam and M. Parvez

Online 10 December 2011

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.006 Å
• R factor = 0.079
• wR factor = 0.164
• Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.1 Ratio
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0056 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         46      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         15      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      17.53      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C19    -   C23    ...       1.45 Ang. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C42    -   C46    ...       1.44 Ang. 
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C23 H16 N2 O4 S                                                  

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster