(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o186 [ doi:10.1107/S1600536810052633 ]

N-(4-Methoxyphenyl)-4-methylbenzenesulfonamide

M. Akkurt, I. Mariam, I. Naseer, I. U. Khan and S. Sharif

Online 18 December 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
R factor = 0.043
wR factor = 0.106
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C1     -C6            1.37 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      69.37 Perc.
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          5      

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           28.28
           From the CIF: _reflns_number_total               2995
           Count of symmetry unique reflns         1932
           Completeness (_total/calc)            155.02%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1063
           Fraction of Friedel pairs measured     0.550
           Are heavy atom types Z>Si present        yes

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

   0 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
   4 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