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Acta Cryst. (2012). E68, o2712-o2713
[ doi:10.1107/S1600536812034976 ]

(20S)-Dammar-24-ene-3[beta],20-diol monohydrate from the bark of Aglaia exima (Meliaceae)

A. Safariari, A. Supriadin, U. Supratman, K. Awang and S. W. Ng


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT412_ALERT_2_A Short Intra XH3 .. XHn H7C .. H12B .. 1.64 Ang.
Author Response: The hydrogen atoms belong to axially-oriented methyl substituents on a cyclohexane ring.
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .        249 A   3 
Author Response: The difference Fourier does not show any large peaks.
PLAT924_ALERT_1_A The Reported and Calculated Rho(min) Differ by .       3.47 eA-3 
Author Response: PLATON cannot check twinned structures.
PLAT926_ALERT_1_A Reported and Calculated   R1 Differ by .........    -0.2389      
Author Response: PLATON cannot check twinned structures.
PLAT927_ALERT_1_A Reported and Calculated  wR2 Differ by .........    -0.4971      
Author Response: PLATON cannot check twinned structures.

Alert level B PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ... 4.563 PLAT035_ALERT_1_B No _chemical_absolute_configuration info given . ? PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 1.15 eA-3 PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.0 Ratio PLAT928_ALERT_1_B Reported and Calculated S value Differ by . -1.435 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 16
Alert level C PLAT030_ALERT_1_C _diffrn_reflns_number .LT. _reflns_number_total ? PLAT084_ALERT_2_C High wR2 Value ................................. 0.27 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.16 PLAT213_ALERT_2_C Atom C26 has ADP max/min Ratio ..... 3.1 oblat PLAT213_ALERT_2_C Atom C26' has ADP max/min Ratio ..... 3.1 oblat PLAT213_ALERT_2_C Atom C26" has ADP max/min Ratio ..... 3.1 oblat PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 6.2 Ratio PLAT412_ALERT_2_C Short Intra XH3 .. XHn H1B .. H7A .. 1.81 Ang.
Author Response: The hydrogen atoms belong to axially-oriented methyl substituents on a cyclohexane ring.
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.136      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)         32      
PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S .      30.64      
PLAT975_ALERT_2_C Positive Residual Density at 0.83A from O2W    .       0.45 eA-3 
PLAT975_ALERT_2_C Positive Residual Density at 0.79A from O1W    .       0.41 eA-3 

Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 16 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 5 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 4 PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 0.300 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.16 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 16 Perc. PLAT791_ALERT_4_G Note: The Model has Chirality at C4 (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 C13 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C17 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C19 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C22 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C23 (Verify) R PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 45 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 2
5 ALERT level A = Most likely a serious problem - resolve or explain 6 ALERT level B = A potentially serious problem, consider carefully 14 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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