(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o681-o683 [ doi:10.1107/S1600536804006737 ]

(1'S,2R,3S,4S)-Ethyl 2-hydroxy-4-methyl-3-(1'-phenylethylcarbamoyl)hexanoate

O. I. Larionov, A. de Meijere, D. S. Yufit and J. A. K. Howard

Online 31 March 2004

Key indicators

Single-crystal X-ray study
T = 120 K
R factor = 0.050
wR factor = 0.126
Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.661     0.988
            Tmin' and Tmax expected:      0.961     0.988
            RR' =      0.688
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.69       
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.74 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.25 Ratio 

Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      15.53
            Cell volume su given      =      19.00
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....          1 Ang.  
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.32 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.82 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C27B     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C27A     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O203   ..  C201    ..       3.01 Ang.  
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      24.38 Deg.  
              O20A -C201 -O20B    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           28.00
           From the CIF: _reflns_number_total               7254
           Count of symmetry unique reflns         7288
           Completeness (_total/calc)             99.53%
           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
   4 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

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