(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o104 [ doi:10.1107/S1600536808041883 ]

rac-1-Acetyl-5-benzyl-2-thioxoimidazolidin-4-one

M. C. Uzcátegui, G. E. Delgado, A. J. Mora, T. González and A. Briceño

Online 13 December 2008

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.045
wR factor = 0.124
Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.32 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.09 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C12    --  C13     ..       0.11  Ang.
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by ..          2      
PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by ..          2      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.95
           From the CIF: _reflns_number_total               2349
           From the CIF: _diffrn_reflns_limit_ max hkl   13.   15.    6.
           From the CIF: _diffrn_reflns_limit_ min hkl  -13.  -15.   -9.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   15.   17.   10.
           Calculated minimum hkl  -15.  -17.  -10.
PLAT793_ALERT_4_G The Model has Chirality at C5      (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

   4 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
   2 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