(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, o1306-o1307 [ doi:10.1107/S1600536808018138 ]

4-Methoxy-5-[4-(4-methoxy-1,3-benzodioxol-5-yl)perhydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole

R. P. Ezhilmuthu, N. Vembu and N. Sulochana

Online 19 June 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.041
wR factor = 0.111
Data-to-parameter ratio = 6.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT148_ALERT_3_B su on the      a  - Axis is Too Large (x 1000) .          5 Ang. 
PLAT149_ALERT_3_B su on the   beta   Angle is Too Large (x 100) ..          6 Deg. 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.805     0.999
            Tmin(prime) and Tmax expected:      0.967     0.968
            RR(prime) =      0.807
            Please check that your absorption correction is appropriate.
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       6.53      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT061_ALERT_4_C Tmax/Tmin Range Test RR' too Large .............       0.81      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C22 H22 O8                                                       

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           24.97
           From the CIF: _reflns_number_total               1777
           Count of symmetry unique reflns         1777
           Completeness (_total/calc)            100.00%
           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
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 Confirm the Absolute Configuration of C7     ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C8     ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C9     ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C12    ...          S      

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   7 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
   1 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
   8 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check