(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o2979 [ doi:10.1107/S1600536807024737 ]

4-[4-(Benzyloxy)phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

D.-J. Wang, L. Fan and J. Zheng

Online 26 May 2007

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.006 Å
Disorder in main residue
R factor = 0.057
wR factor = 0.152
Data-to-parameter ratio = 7.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C17     
PLAT431_ALERT_2_B Short Inter HL..A Contact  F1'    ..  F2'     ..       2.52 Ang. 

Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.87      
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      

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           27.00
           From the CIF: _reflns_number_total               1881
           Count of symmetry unique reflns         1895
           Completeness (_total/calc)             99.26%
           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
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         66      

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

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