(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o964-o965 [ doi:10.1107/S1600536810011141 ]

4-[(2,5-Dimethyl-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-methylisoquinoline-1,3(2H,4H)-dione

H.-K. Fun, J. H. Goh, H. Yu and Y. Zhang

Online 27 March 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.041
wR factor = 0.135
Data-to-parameter ratio = 8.9

checkCIF/PLATON results

No syntax errors found




Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5877
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   8.8750
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5877
PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6]..      64.97 Deg. 
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.88      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.50 Ratio
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.588         90      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          4      

Alert level G
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          1      
PLAT793_ALERT_4_G The Model has Chirality at C9      (Verify) ....          R      

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

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