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[Contents scheme]

Acta Cryst. (2012). E68, o3331
[ doi:10.1107/S1600536812045278 ]

Westphalen's diol diacetate: 19(10[rightwards arrow]5)-abeo-5[beta]-cholest-9-ene-3[beta],6[beta]-diyl diacetate

J. Ramírez Hernández, J. Sandoval-Ramírez, S. Meza-Reyes, J. L. Vega Báez and S. Bernès


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.0 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.9 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O301 -- C29 .. 5.8 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C29 PLAT410_ALERT_2_C Short Intra H...H Contact H1A .. H11B .. 1.92 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 25
Alert level G 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 26.24 From the CIF: _reflns_number_total 3393 Count of symmetry unique reflns 3423 Completeness (_total/calc) 99.12% 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 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C251 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C252 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 11 Perc. 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) R PLAT791_ALERT_4_G Note: The Model has Chirality at C8 (Verify) S 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 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 57 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 7
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 9 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 0 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 5 ALERT type 3 Indicator that the structure quality may be low 10 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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