(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o293-o294 [ doi:10.1107/S1600536811000481 ]

N-[5-Methyl-2-(2-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyridine-3-carboxamide monohydrate

M. Akkurt, Í. Çelik, H. Demir, S. Özkirimli and O. Büyükgüngör

Online 8 January 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.043
wR factor = 0.121
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found




Alert level C
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        C8A     
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         41      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         20      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      14.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         15      
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.62 mm   
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        400 Deg. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4      
PLAT793_ALERT_4_G The Model has Chirality at C7      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C8B     (Verify) ....          R      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   1 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
   4 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check