(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1317 [ doi:10.1107/S1600536810016065 ]

5-Fluoro-1-[(4S,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4(1H,3H)-dione

A. Mendoza, M. Sosa-Rivadeneyra, F. Sartillo-Piscil, L. Quintero and M. Flores-Alamo

Online 12 May 2010

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
R factor = 0.027
wR factor = 0.071
Data-to-parameter ratio = 9.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT915_ALERT_3_B Low Friedel Pair Coverage ......................      48.35 Perc.

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.12 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.90 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT923_ALERT_1_C S    values in the CIF and FCF Differ by .......      -0.02      

Alert level G
REFLT03_ALERT_4_G  WARNING: CuKa measured Friedel data can be used to
                     determine absolute structure in a light-atom
                     study only if the Friedel fraction is large.
           From the CIF: _diffrn_reflns_theta_max           68.10
           From the CIF: _reflns_number_total               1786
           Count of symmetry unique reflns         1290
           Completeness (_total/calc)            138.45%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       496
           Fraction of Friedel pairs measured     0.384
           Are heavy atom types Z>Si present         no
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C6      (Verify) ....          R      
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su ..       0.20      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check