(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o998-o1000 [ doi:10.1107/S1600536805007348 ]

3-Bromo-2-(2-bromo-4,5-dimethoxybenzyl)-1-phenylsulfonyl-1H-indole

T. Ravishankar, K. Chinnakali, N. Arumugam, P. C. Srinivasan, A. Usman and H.-K. Fun

Online 18 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.042
wR factor = 0.100
Data-to-parameter ratio = 18.7

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.270     0.513
            Tmin and Tmax expected:      0.211     0.513
            RR =      1.279
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.27       
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14    ..  O2      ..       2.67 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6     ..  BR1     ..       2.99 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12    ..  O4      ..       2.71 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H22A   ..  O1      ..       2.80 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H23B   ..  O1      ..       2.70 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H10    ..  CG1     ..       3.07 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H15B   ..  CG2     ..       2.91 Ang.  

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

   2 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
   2 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion