(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2227-o2229 [ doi:10.1107/S1600536805017472 ]

3-[-(4-Chlorophenyl)--(4-methoxyphenyl)vinyl]-2-methyl-1-phenylsulfonyl-1H-indole

G. Usha, S. Selvanayagam, D. Velmurugan, K. Ravikumar, P. Jaisankar and P. C. Srinivasan

Online 24 June 2005

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.006 Å
R factor = 0.085
wR factor = 0.277
Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C17    -   C25     ..      10.70 su    
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C28     

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.277
PLAT084_ALERT_2_C High R2 Value ..................................       0.28       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.76 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     -   C28     ..       6.15 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C14     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C26     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C27     
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        C22     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C25     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C17    -   C25    ...       1.54 Ang.  

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion