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[Contents scheme]

Acta Cryst. (2013). E69, o442
[ doi:10.1107/S1600536813000299 ]

(3E)-11,16-Dioxatricyclo[15.4.0.05,10]henicosa-1(21),3,5,7,9,17,19-heptaen-2-one

G. Ganesh, S. Purushothaman, P. S. Kannan, R. Raghunathan and A. SubbiahPandi


Key indicators

checkCIF/PLATON results

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Alert level B PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ... 2 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 2 PLAT939_ALERT_3_B Large Value of Not (SHELXL) Weight Optimized S . 222.78
Alert level C CHEMW01_ALERT_1_C The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.99 <> 1.01 Calculated formula weight = 290.3178 Formula weight given = 294.3400 CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT193_ALERT_1_C Cell and Diffraction Temperatures differ by .... 2 Deg PLAT230_ALERT_2_C Hirshfeld Test Diff for C21 -- C22 .. 5.9 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C36 -- C37 .. 6.4 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C40 -- C41 .. 5.2 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C34 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C37 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O1' PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C17 - C18 ... 1.34 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C37 - C38 ... 1.34 Ang. PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.628 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 17 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 2
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: C19 H14 O3 Atom count from _chemical_formula_moiety:C19 H18 O3 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:C19 H14 O3 Atom count from the _atom_site data: C19 H18.00100 O3.001 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 6 From the CIF: _chemical_formula_sum C19 H14 O3 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 114.00 114.00 0.00 H 84.00 108.01 -24.01 O 18.00 18.01 -0.01 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 13 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00200 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 3 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 64 O1' -C17 -H17 1.555 1.555 1.555 14.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 73 O1 -C19 -H19 1.555 1.555 1.555 13.90 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 79 O4 -C20 -H20 1.555 1.555 1.555 2.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 145 O4' -C37 -H37 1.555 1.555 1.555 1.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 220 C19 -O1 -H19 1.555 1.555 1.555 32.30 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 221 C17 -O1' -H17 1.555 1.555 1.555 28.30 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 224 C20 -O4 -H20 1.555 1.555 1.555 5.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 225 C37 -O4' -H37 1.555 1.555 1.555 4.00 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 15 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 96
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 16 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 9 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 9 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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