(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2159 [ doi:10.1107/S1600536809030104 ]

1-[(4S)-4-Benzyl-2-thioxo-1,3-thiazolidin-3-yl]propan-1-one

N. R. Gade, Y. Manjula, J. Iqbal and P. Vishweshwar

Online 15 August 2009

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
R factor = 0.041
wR factor = 0.048
Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found




Alert level C
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.40
           From the CIF: _reflns_number_total               2734
           Count of symmetry unique reflns         1650
           Completeness (_total/calc)            165.70%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1084
           Fraction of Friedel pairs measured     0.657
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          S      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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