(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1293 [ doi:10.1107/S1600536810016090 ]

2,2-Dichloro-1-[(2R,5S)-5-ethyl-2-methyl-2-propyl-1,3-oxazolidin-3-yl]ethanone

Y. Fu, F. Ye and X. Wen

Online 8 May 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.084
wR factor = 0.258
Data-to-parameter ratio = 23.6

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.258
PLAT084_ALERT_2_C High R2 Value ..................................       0.26      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.29      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C4     -   C5     ...       1.40 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      

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           28.36
           From the CIF: _reflns_number_total               3499
           Count of symmetry unique reflns         2033
           Completeness (_total/calc)            172.11%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1466
           Fraction of Friedel pairs measured     0.721
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.17      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C4       
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C7      (Verify) ....          R      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check