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[Contents scheme]

Acta Cryst. (2012). E68, o2612-o2613
[ doi:10.1107/S1600536812033636 ]

(1R,4R,5aS,7S,9aS)-7,9a-Dimethyl-6-methylene-3-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydronaphtho[1,2-c]furan-1,4-diyl diacetate

M. Mudyiwa, M. S. Rajab, F. R. Fronczek and S. F. Watkins


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.400 From the CIF: _refine_ls_abs_structure_Flack_su 0.600 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... 0.400 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 32.56 From the CIF: _reflns_number_total 6507 From the CIF: _diffrn_reflns_limit_ max hkl 19. 13. 31. From the CIF: _diffrn_reflns_limit_ min hkl -19. -13. -30. TEST1: Expected hkl limits for theta max Calculated maximum hkl 19. 19. 32. Calculated minimum hkl -19. -19. -32. 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 32.56 From the CIF: _reflns_number_total 6507 Count of symmetry unique reflns 3745 Completeness (_total/calc) 173.75% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2762 Fraction of Friedel pairs measured 0.738 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 0.600 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 3 Units PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C4 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C6 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C8 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C11 (Verify) R PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 9 PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by . 0.30 PLAT951_ALERT_5_G Reported and Calculated Kmax Values Differ by .. 6
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 13 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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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