(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2932-o2933 [ doi:10.1107/S1600536810041589 ]

rac-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate

J.-L. Zhang, H.-S. Wang, Y.-J. Niu and F.-X. Zhu

Online 23 October 2010

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.003 Å
R factor = 0.037
wR factor = 0.091
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C14    --  C15     ..       8.61 su   

Alert level C
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      85.75 Perc.
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         20      

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           27.88
           From the CIF: _reflns_number_total               7861
           Count of symmetry unique reflns         4322
           Completeness (_total/calc)            181.88%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3539
           Fraction of Friedel pairs measured     0.819
           Are heavy atom types Z>Si present        yes
PLAT432_ALERT_2_G Short Inter X...Y Contact  F3     ..  C7      ..       2.97 Ang. 
PLAT792_ALERT_1_G The Model has Chirality at C1      (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C3      (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C4      (Verify) ....          S      
PLAT792_ALERT_1_G The Model has Chirality at C17     (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C19     (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C20     (Verify) ....          S      

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

   6 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
   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