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Acta Cryst. (2013). E69, o1019-o1020  [ doi:10.1107/S1600536813014797 ]

N,N,N-Trimethyl-N-(methyl 5-deoxy-2,3-O-isopropylidene-[beta]-D-ribofuranosid-5-yl)ammonium 4-methylbenzenesulfonate sesquihydrate

B. Dmochowska, K. Sikora, J. Chojnacki, W. Wojnowski and A. Wisniewski


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Alert level B CHEMW03_ALERT_2_B WARNING: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.95 <> 1.05 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 444.53 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 19.00 228.21 H 1.01 31.00 31.25 O 16.00 7.00 111.99 S 32.07 1.00 32.07 N 14.01 1.00 14.01 Calculated formula weight 417.52
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S25 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0050 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2
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:C19 H34 N1 O8.5 S1 Atom count from the _atom_site data: C19 H31 N1 O7 S1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C19 H34 N O8.5 S TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 38.00 38.00 0.00 H 68.00 62.00 6.00 N 2.00 2.00 0.00 O 17.00 14.00 3.00 S 2.00 2.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 7 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT044_ALERT_1_G Calculated and Reported Dx Differ .............. ? PLAT230_ALERT_2_G Hirshfeld Test Diff for S25 -- O27 .. 17.0 su PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 11 % PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 101 A   3 PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C2 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C3 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C4 (Verify) R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 40 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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