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Acta Cryst. (2012). E68, o3089-o3090
[ doi:10.1107/S1600536812040366 ]

3-epi-Dammarenediol II 1.075 hydrate: a dammarane triterpene from the bark of Aglaia eximia

H.-K. Fun, S. Chantrapromma, A. Supriadin, D. Harneti and U. Supratman


Key indicators

checkCIF/PLATON results

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Datablock: I



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.4 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Uiso(max)/Uiso(min) .. 8.3 Ratio PLAT420_ALERT_2_B D-H Without Acceptor O1 - H1O1 ... ?
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.715 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 0.71 eA-3 PLAT213_ALERT_2_C Atom C25A has ADP max/min Ratio ..... 3.2 prola PLAT412_ALERT_2_C Short Intra XH3 .. XHn H9A .. H30B .. 1.89 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1O2 .. H1W2 .. 2.14 Ang.
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C30 H54.14 O3.07 Atom count from _chemical_formula_moiety:C30 H54.15 O3.075 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 29.99 From the CIF: _reflns_number_total 4543 Count of symmetry unique reflns 4567 Completeness (_total/calc) 99.47% 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 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 6 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.10 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C24A PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 13 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 7 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 PLAT791_ALERT_4_G Note: The Model has Chirality at C3 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (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 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) R PLAT791_ALERT_4_G Note: The Model has Chirality at C17 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C20 (Verify) S
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 7 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 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 13 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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