[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Supplementary Material][Issue contents]  [Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1319  [ doi:10.1107/S1600536813020217 ]

(2E)-3-(6-Chloro-2-methoxyquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one acetone monosolvate

R. Prasath, S. Sarveswari, S. W. Ng and E. R. T. Tiekink


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.471 Test value = 1.275
Author Response: The relatively high residual electron density peak is near the methoxy-O2 atom and is not in a chemically sensible position. The maximum and minimum residual electron density peaks of 1.47 and 0.46 e\%A^-3^, respectively, were located 0.85 \%A and 0.68 \%A from the O2 and Cl1 atoms, respectively.
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.976      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.21      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       1.47 eA-3 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     --  C21     ..        5.9 su   
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H29A   ..  H29A    ..       2.11 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         18      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT975_ALERT_2_C Positive Residual Density at 1.07A from O3     .       0.48 eA-3 

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 117
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 2 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster