Acta Cryst. (2010). E66, o525-o526  [ doi:10.1107/S1600536810003995 ]

2-Azido-3,4;6,7-di-O-isopropylidene--D-glycero-D-talo-heptopyranose

S. F. Jenkinson, G. M. J. Lenagh-Snow, K. Izumori, G. W. J. Fleet, D. J. Watkin and A. L. Thompson

Online 6 February 2010

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean (C-C) = 0.003 Å
• Disorder in main residue
• R factor = 0.027
• wR factor = 0.070
• Data-to-parameter ratio = 8.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  N131   ..  N131    ..       2.69 Ang. 

PLAT430_ALERT_2_B Short Inter D...A Contact  N131   ..  N131    ..       2.69 Ang. 

PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         14      

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       N120     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       N121     
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      32.00 A   3 

PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....         15      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          3      

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           27.51
           From the CIF: _reflns_number_total               1889
           Count of symmetry unique reflns         1907
           Completeness (_total/calc)             99.06%
           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
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      15.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         43      
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ..           1      
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.70 mm   
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C16     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C80     (Verify) ....          S      
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found           !
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT929_ALERT_4_G No Interpretable (SHELX) Weight Parameters found          ?

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

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

   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

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