Acta Cryst. (2004). E60, o269-o271  [ doi:10.1107/S160053680400145X ]

(S)-Alanine-(S)-mandelic acid (1/1)

Z.-Q. Hu, D.-J. Xu and Y.-Z. Xu

Online 30 January 2004

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.005 Å
• R factor = 0.054
• wR factor = 0.154
• Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact  C4A    ..  C5B      =       2.78 Ang.  

PLAT432_ALERT_2_A Short Inter X...Y Contact  C5A    ..  C4B      =       2.75 Ang.  

PLAT432_ALERT_2_A Short Inter X...Y Contact  C5A    ..  C5B      =       2.77 Ang.  

Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ..... =          6       
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.68 Ratio 
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C5B     
PLAT432_ALERT_2_B Short Inter X...Y Contact  C4B    ..  C5B      =       2.98 Ang.  

PLAT432_ALERT_2_B Short Inter X...Y Contact  C5B    ..  C5B      =       3.01 Ang.  

PLAT432_ALERT_2_B Short Inter X...Y Contact  C5B    ..  C5B      =       3.01 Ang.  

PLAT432_ALERT_2_B Short Inter X...Y Contact  C7B    ..  C7B      =       2.92 Ang.  

Alert level C
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....         18       
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.58 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C4C     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C5C     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C7C     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C8B     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C3B     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C6B     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C6C     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.29       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      21.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT432_ALERT_2_C Short Inter X...Y Contact  C4B    ..  C5B      =       3.15 Ang.  

PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       9.20 Deg.  
              C3C  -C2   -C3A     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      10.20 Deg.  
              C3C  -C2   -C3B     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       1.50 Deg.  
              C3A  -C2   -C3B     1.555   1.555   1.555                         

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               1484
           Count of symmetry unique reflns         1482
           Completeness (_total/calc)            100.13%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         2
           Fraction of Friedel pairs measured     0.001
           Are heavy atom types Z>Si present           no

   3 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

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

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