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Acta Cryst. (2012). E68, o237  [ doi:10.1107/S1600536811054249 ]

5[alpha],6[alpha]-Epoxy-7-norcholestan-3[beta]-yl acetate

L. C. R. Andrade, J. A. Paixão, M. J. M. de Almeida, J. F. S. Carvalho and M. M. Cruz Silva

Online 23 December 2011


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Alert level C ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies outside the range 0.99 <> 1.01 Calculated value of mu = 0.068 Value of mu given = 0.067 STRVA01_ALERT_4_C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -0.500 From the CIF: _refine_ls_abs_structure_Flack_su 1.500 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... -0.500 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 17
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 27.96 From the CIF: _reflns_number_total 6194 Count of symmetry unique reflns 3346 Completeness (_total/calc) 185.12% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2848 Fraction of Friedel pairs measured 0.851 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 . 1.500 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT791_ALERT_4_G Note: The Model has Chirality at C3 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C6 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C7 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C13 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C17 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C20 (Verify) R PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by . 0.30
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 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 3 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 1 ALERT type 3 Indicator that the structure quality may be low 15 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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