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Acta Cryst. (2005). E61, o2559-o2560  [ doi:10.1107/S1600536805022117 ]

(1S,3aR,4S,6aR)-1-(4-Hydroxy-3-methoxyphenyl)-4-(4-hydroxy-3-methylphenyl)perhydrofuro[3,4-c]furan-3a,6a-diol hexahydrate

Y.-Q. Xu, B. Zhao and L.-X. Yang

Online 16 July 2005


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Alert level A PLAT430_ALERT_2_A Short Inter D...A Contact O8 .. O9 .. 1.94 Ang.
Author Response: The independent unit contained three H~2~O molecule, in which two H~2~O were disordered in five position[occupancies: 0.64(10), 0.69(7), 0.36(10), 0.18(7) and 0.13(9)].

Alert level B PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.25 Sigma PLAT430_ALERT_2_B Short Inter D...A Contact O2 .. O9 .. 2.77 Ang.
Author Response: The independent unit contained three H~2~O molecule, in which two H~2~O were disordered in five position[occupancies: 0.64(10), 0.69(7), 0.36(10), 0.18(7) and 0.13(9)].
PLAT430_ALERT_2_B Short Inter D...A Contact  O8     ..  O9      ..       2.70 Ang.  
Author Response: The independent unit contained three H~2~O molecule, in which two H~2~O were disordered in five position[occupancies: 0.64(10), 0.69(7), 0.36(10), 0.18(7) and 0.13(9)].
PLAT728_ALERT_1_B D-H..A  Calc      161.00, Rep      164.00 Dev...       3.00 Deg.  
              O5   -H5B  -O5      1.555   1.555   2.665                         

Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 498.47 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 20.00 240.22 H 1.01 26.00 26.21 O 16.00 14.00 223.99 Calculated formula weight 490.41 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 498.47 PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 40.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O6 PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O7 PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O8 PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O10 PLAT417_ALERT_2_C Short Inter D-H..H-D H1 .. H5C .. 2.12 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.24 Ratio
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C20 H34 O14 Atom count from the _atom_site data: C20 H26 O14 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C20 H34 O14 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 40.00 40.00 0.00 H 68.00 52.00 16.00 O 28.00 28.00 0.00 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 27.99 From the CIF: _reflns_number_total 1692 Count of symmetry unique reflns 1692 Completeness (_total/calc) 100.00% 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
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion

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