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

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

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


Key indicators

checkCIF/PLATON results

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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

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