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[Contents scheme]

Acta Cryst. (2012). E68, o3225-o3226
[ doi:10.1107/S1600536812043449 ]

Salvinorin B methoxymethyl ether

T. A. Munro, D. M. Ho and B. M. Cohen


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack 0.200 From the CIF: _refine_ls_abs_structure_Flack_su 0.700 PLAT411_ALERT_2_C Short Inter H...H Contact H21A .. H15* .. 2.14 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 30.00 From the CIF: _reflns_number_total 6195 Count of symmetry unique reflns 3364 Completeness (_total/calc) 184.16% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2831 Fraction of Friedel pairs measured 0.842 Are heavy atom types Z>Si present no PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 11 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 10 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 0.700 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 16 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 9 PLAT791_ALERT_4_G Note: The Model has Chirality at C2 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C4 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C8 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify) R PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 181 PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by . 0.20
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 16 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 10 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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