(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2410
[ doi:10.1107/S1600536812030656 ]

N-Benzyl-3,5-dideoxy-3,5-imino-1,2-O-isopropylidene--L-lyxofuranose

D. S. Edgeley, S. F. Jenkinson, G. Lenagh-Snow, C. Rutherford, G. W. J. Fleet and A. L. Thompson

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.003 Å
R factor = 0.033
wR factor = 0.087
Data-to-parameter ratio = 9.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         18      

Alert level C
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          7      

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           27.44
           From the CIF: _reflns_number_total               1638
           Count of symmetry unique reflns         1659
           Completeness (_total/calc)             98.73%
           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
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C6     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C8     (Verify)          R      
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found          !
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          3      
PLAT929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not checked          !
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ...          3      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 ALERT level G = General information/check it is not something unexpected

   0 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
   3 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: David F. Edgeley - Part II crystallography student Gabriel Lenagh-Snow - DPhil preparative chemist Catherine Rutherford - Part II preparative chemistry student Sarah F. Jenkinson - Post-doctoral chemist and crystallographer George W. J. Fleet - Preparative group leader Amber L. Thompson - Senior Crytallographer



   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing