(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2660 [ doi:10.1107/S1600536810038249 ]

[(3R,4S)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methyl 4-methylbenzenesulfonate

J. Qi, H. Chen and C. Zhang

Online 30 September 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.031
wR factor = 0.084
Data-to-parameter ratio = 18.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     --  O2      ..       6.34 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C17    --  C18     ..       5.35 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

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           27.43
           From the CIF: _reflns_number_total               4457
           Count of symmetry unique reflns         2379
           Completeness (_total/calc)            187.35%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2078
           Fraction of Friedel pairs measured     0.873
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (Verify)          S      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check