Acta Cryst. (2004). E60, o1984-o1986  [ doi:10.1107/S1600536804025024 ]

(RS)-Benzyl mandelate

R. K. Mughal, R. G. Pritchard and R. J. Davey

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean (C-C) = 0.002 Å
• R factor = 0.039
• wR factor = 0.089
• Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.50 Ratio 

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C11    -   C12     ..       5.04 su    
PLAT708_ALERT_1_C D-H..A  Calc      138(2), Rep   140.1(19), Dev..       1.05 Sigma 
              O3   -H3   -O3      1.555   1.555   2.645                         
PLAT737_ALERT_1_C D...A   Calc  2.9525(14), Rep   2.9522(6) ......       2.33 su-Rat
              O3   -O3      1.555   2.645                                       

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 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
   1 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

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