(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1024 [ doi:10.1107/S1600536810012067 ]

N-Benzoyl-2-methylbenzenesulfonamide

P. A. Suchetan, B. T. Gowda, S. Foro and H. Fuess

Online 2 April 2010

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (C-C) = 0.007 Å
R factor = 0.053
wR factor = 0.132
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT915_ALERT_3_B Low Friedel Pair Coverage ......................      44.78 Perc.

Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          4      

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.37
           From the CIF: _reflns_number_total               2028
           Count of symmetry unique reflns         1494
           Completeness (_total/calc)            135.74%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       534
           Fraction of Friedel pairs measured     0.357
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 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
   5 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check