(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, o1905-o1906 [ doi:10.1107/S1600536804023876 ]

4-Chloro-N-(2,3,4,6-tetra-O-pivaloyl--D-galactopyranosyl)benzylideneamine

G.-B. Zhou, Y. Ni, P.-F. Zhang and Y.-J. Pan

Online 30 September 2004

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.008 Å
R factor = 0.055
wR factor = 0.134
Data-to-parameter ratio = 10.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT707_ALERT_1_A D...A   Calc   13.307(6), Rep    3.479(4), Dev..    1638.00 Sigma 
              C3   -O9      1.555   4.664                                       
PLAT707_ALERT_1_A D...A   Calc    8.199(7), Rep    3.379(5), Dev..     688.57 Sigma 
              C8   -O7      1.555   2.456                                       
PLAT726_ALERT_1_A H...A   Calc    13.81590, Rep     2.63000 Dev...      11.19 Ang.  
              H3   -O9      1.555   4.664                                       
PLAT726_ALERT_1_A H...A   Calc     8.73800, Rep     2.47000 Dev...       6.27 Ang.  
              H7   -O7      1.555   2.456                                       
PLAT728_ALERT_1_A D-H..A  Calc       56.65, Rep      147.00 Dev...      90.35 Deg.  
              C3   -H3   -O9      1.555   1.555   4.664                         
PLAT728_ALERT_1_A D-H..A  Calc       53.52, Rep      156.00 Dev...     102.48 Deg.  
              C8   -H7   -O7      1.555   1.555   2.456                         

Alert level B
PLAT213_ALERT_2_B Atom C33     has ADP max/min Ratio .............       4.20 prolat
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.70 Ratio 
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        C24     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        C30     

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         49 Perc. 
PLAT213_ALERT_2_C Atom C31     has ADP max/min Ratio .............       3.30 prolat
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O5     -   C18     ..       6.11 su    
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C14     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C19     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C30    -   C33    ...       1.38 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3     ..  O9      ..       2.63 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  O3      ..       2.62 Ang.  

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           27.47
           From the CIF: _reflns_number_total               8173
           Count of symmetry unique reflns         4583
           Completeness (_total/calc)            178.33%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3590
           Fraction of Friedel pairs measured     0.783
           Are heavy atom types Z>Si present          yes

   6 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

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