[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2379
[ doi:10.1107/S1600536812030231 ]

N-Benzoyl-N-(1,4-dioxonaphthalen-2-yl)benzamide

Y. Brandy, R. J. Butcher and O. Bakare

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT924_ALERT_1_A The Reported and Calculated Rho(min) Differ by .       4.34 eA-3
Author Response: This was a non-merohedral twin and thus the data could not be merged. When this happens there is often a discrepancy between the values in the cif file and the values in the fcf file. 
PLAT926_ALERT_1_A Reported and Calculated   R1 Differ by .........    -0.2950
Author Response: This was a non-merohedral twin and thus the data could not be merged. When this happens there is often a discrepancy between the values in the cif file and the values in the fcf file. 
PLAT927_ALERT_1_A Reported and Calculated  wR2 Differ by .........    -0.6390
Author Response: This was a non-merohedral twin and thus the data could not be merged. When this happens there is often a discrepancy between the values in the cif file and the values in the fcf file. 
PLAT928_ALERT_1_A Reported and Calculated    S value   Differ by .     -2.465
Author Response: This was a non-merohedral twin and thus the data could not be merged. When this happens there is often a discrepancy between the values in the cif file and the values in the fcf file. 

Alert level B
PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ...      1.614      
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         11      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .         10      


Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.701
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       0.70 eA-3 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H15B   ..  O4A     ..       2.62 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          7      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600       1108      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)         19      
PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S .      24.63      
PLAT975_ALERT_2_C Positive Residual Density at 1.00A from O3A    .       1.23 eA-3 


Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.14      
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C1A    -C10A          1.45 Ang. 
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C1B    -C10B          1.45 Ang. 
PLAT335_ALERT_2_G Check Large C6 Ring    C-C Range C1A    -C10A          0.16 Ang. 
PLAT335_ALERT_2_G Check Large C6 Ring    C-C Range C1B    -C10B          0.15 Ang. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         10      


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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 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