[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o26
[ doi:10.1107/S1600536812047654 ]

[2-(3,4-Dimethylbenzoyl)phenyl](4-methoxyphenyl)methanone

G. Jagadeesan, K. Sethusankar, R. Sivasakthikumaran and A. K. Mohanakrishnan


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.7 Ratio
Alert level C PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 28 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.6 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.8 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference O3 -- C20 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C14 .. 0.16 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C1' -C6' 1.37 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 29.20 From the CIF: _reflns_number_total 4759 Count of symmetry unique reflns 2452 Completeness (_total/calc) 194.09% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2307 Fraction of Friedel pairs measured 0.941 Are heavy atom types Z>Si present no PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 30 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 52 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C17 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C11' PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C16' PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C20' PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 100 Perc. PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C14 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C15 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 353 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 2
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 0 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 5 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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