(IUCr) Crystallography Journals Online checkcif report

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

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

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

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.077
wR factor = 0.266
Data-to-parameter ratio = 44.4

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