(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2009). E65, o432-o433 [ doi:10.1107/S1600536809003365 ]

2-({3-[(2R,4S,5R)-4-Hydroxy-5-hydroxymethyl-2,3,4,5-tetrahydrofuran-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl)isoindoline-1,3-dione

M. D. Bartholomä, W. Ouellette and J. Zubieta

Online 31 January 2009

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (C-C) = 0.003 Å
R factor = 0.045
wR factor = 0.097
Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =    90.000
            Value of melting point given =     0.000
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated ..........          !
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           28.30
           From the CIF: _reflns_number_total               4344
           Count of symmetry unique reflns         2300
           Completeness (_total/calc)            188.87%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2044
           Fraction of Friedel pairs measured     0.889
           Are heavy atom types Z>Si present         no
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          R      

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

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