(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o232-o233 [ doi:10.1107/S1600536804000741 ]

(2S)-[(2S)-2-Hydroxy-2-phenylethanoyloxy]phenylacetic acid

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

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.005 Å
R factor = 0.040
wR factor = 0.098
Data-to-parameter ratio = 9.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.92 Ratio 

Alert level C
PLAT213_ALERT_2_C Atom C16     has ADP max/min Ratio .............       3.10 prolat
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.83 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C15     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C13     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

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           27.34
           From the CIF: _reflns_number_total               1760
           Count of symmetry unique reflns         1786
           Completeness (_total/calc)             98.54%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 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
   4 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
   1 ALERT type 4 Improvement, methodology, query or suggestion