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Acta Cryst. (2008). E64, o2472-o2473 [ doi:10.1107/S1600536808039494 ]

2,3,4,6-Tetra-O-acetyl--D-galactopyranosyl 2,3,4,6-tetra-O-acetyl--D-glucopyranosyl disulfide tetrahydrofuran solvate

I. Brito, L. Szilágyi and M. López-Rodríguez

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.010 Å
Disorder in main residue
R factor = 0.054
wR factor = 0.151
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT214_ALERT_2_A Atom C31     (Anion/Solvent) ADP max/min Ratio         8.90 prola

Author Response: `see _publ_section_exptl_refinement'. The title compound presents an disorder common for THF molecules, however this disorder not affect the molecular skeleton and molecular arrangement of the Diglycosyl disulfides.


Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.08 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3     --  C6      ..      27.26 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O25    --  C28     ..       9.43 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O28    --  C213    ..       9.69 su   
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H14B   ..  H33A    ..       2.06 Ang. 

Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.28 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.64 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     --  S2      ..       6.07 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O5     --  C8      ..       5.46 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O7     --  C11     ..       6.65 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O27    --  C211    ..       5.14 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C211     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       2.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         10      
PLAT361_ALERT_2_C Long   C(sp3)-C(sp3) Bond  C31    -   C34    ...       1.68 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O9     --  C13     ..       0.13  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O23    --  C26     ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O24    --  C28     ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C5     --  C10     ..       0.13  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C13    --  C14     ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C26    --  C27     ..       0.16  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C28    --  C29     ..       0.13  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C211   --  C212    ..       0.18  Ang.
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O31     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C33     

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           25.20
           From the CIF: _reflns_number_total               7410
           Count of symmetry unique reflns         3951
           Completeness (_total/calc)            187.55%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3459
           Fraction of Friedel pairs measured     0.875
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         45      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      43.80 Deg. 
              O29B -C213 -O29A    1.555   1.555   1.555                        
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          S      
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 C4      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C21     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C22     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C23     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C24     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C25     (Verify) ....          R      

   1 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  25 ALERT level C = Check and explain
  13 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  18 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
  22 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check