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Acta Cryst. (2013). E69, o879-o880
[ doi:10.1107/S1600536813012646 ]

3[beta],6[beta]-Diacetoxy-5,9[alpha]-dihydroxy-5[alpha]-cholest-7-en-11-one acetic acid 0.04-solvate

V. Piccialli, G. Oliviero, N. Borbone, R. Centore and A. Tuzi


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28B PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O1 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0063 Ang PLAT355_ALERT_3_C Long O-H (X0.82,N0.98A) O2C - H2CO ... 1.05 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.630 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 20 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1
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: C31.09 H48.18 O7.09 Atom count from _chemical_formula_moiety:C31.08 H48.16 O7.08 FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C31.09 H48.18 O7.09 Atom count from the _atom_site data: C31.08733 H48.13099 O7.087333 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 12 From the CIF: _chemical_formula_sum C31.09 H48.18 O7.09 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 373.08 373.05 0.03 H 578.16 577.57 0.59 O 85.08 85.05 0.03 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 15 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 6 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.12 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C25B PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 4 % PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 % PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C31B PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C31C PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 24 PLAT791_ALERT_4_G Note: The Model has Chirality at C3A (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C3B (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C3C (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C5A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C5B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C5C (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C6A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C6B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C6C (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9C (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C10A (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C10B (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C10C (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C13A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C13B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C13C (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14C (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C17A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C17B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C17C (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C20A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C20B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C20C (Verify) R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 13 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 26
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 44 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 32 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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