(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, o1955-o1956 [ doi:10.1107/S1600536808029309 ]

trans-rac-[1-Oxo-2-phenethyl-3-(2-thienyl)-1,2,3,4-tetrahydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate

M. Akkurt, S. Öztürk Yildirim, M. G. Bogdanov, M. I. Kandinska and O. Büyükgüngör

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.091
wR factor = 0.307
Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Datablock: I



Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      2.043
            Test value =      1.600
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       2.04 e/A   
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.64 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.53 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S2     --  C18     ..      16.25 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C18    --  C19     ..       8.41 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C19    --  C20     ..      17.73 su   
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C18    -   C19    ...       1.59 Ang. 

Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.306
PLAT084_ALERT_2_C High R2 Value ..................................       0.31      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C20     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C19    -   C20    ...       1.54 Ang. 
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        400 Deg. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C29 H27 N O4 S2                                                  

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    
PLAT793_ALERT_4_G Check the Absolute Configuration of C9     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C17    .....          S      

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check