(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o3902 [ doi:10.1107/S1600536807041347 ]

7-(4-Methylphenyl)-5-(methylsulfanyl)-2-phenyl-1,3-benzothiazole-4-carbonitrile

N. S. Begum, D. E. Vasundhara, V. S. Hegde and I. M. Khazi

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.056
wR factor = 0.129
Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT391_ALERT_3_B Deviating Methyl C12     H-C-H Bond Angle ......      99.00 Deg. 
PLAT735_ALERT_1_B D-H     Calc     1.05(4), Rep    1.045(5) ......       8.00 su-Ra
              C14  -H14     1.555   1.555                                      
PLAT736_ALERT_1_B H...A   Calc     2.68(4), Rep    2.685(6) ......       6.67 su-Ra
              H14  -N1      1.555   3.775                                      

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.33 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S2     
PLAT245_ALERT_2_C U(iso) H22B    Smaller than U(eq) C22     by ...       0.01 AngSq
PLAT322_ALERT_2_C Check Hybridisation of  S1     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C12    -   H12B   ...       0.82 Ang. 
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C22    -   H22B   ...       0.83 Ang. 
PLAT351_ALERT_3_C Long    C-H Bond (0.96A)   C22    -   H22A   ...       1.16 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C4     -   C21    ...       1.44 Ang. 
PLAT390_ALERT_3_C Deviating Methyl C22     X-C-H Bond Angle ......     117.00 Deg. 
PLAT390_ALERT_3_C Deviating Methyl C22     X-C-H Bond Angle ......     102.00 Deg. 
PLAT391_ALERT_3_C Deviating Methyl C12     H-C-H Bond Angle ......     119.00 Deg. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14    ..  N1      ..       2.68 Ang. 

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   4 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
   9 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