(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2011). E67, o98-o99 [ doi:10.1107/S160053681005049X ]

Ethyl 4-(1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl)benzoate

Y. C. Chan, A. Salhin, M. Khairuddean, M. Hemamalini and H.-K. Fun

Online 11 December 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.065
wR factor = 0.171
Data-to-parameter ratio = 9.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.24 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O4     

Alert level C
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT213_ALERT_2_C Atom O4              has ADP max/min Ratio .....       3.40 oblat
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.02 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uso(min) ...       4.43 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C20A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT234_ALERT_4_C Large Hirshfeld Difference O4     --  C20A    ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C20A   --  C21A    ..       0.23 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         14      

Alert level G
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           30.04
           From the CIF: _reflns_number_total               2393
           Count of symmetry unique reflns         2407
           Completeness (_total/calc)             99.42%
           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
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       7.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          4      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #          3     
              C20  -O4   -C20A    1.555   1.555   1.555             33.00 Deg. 
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check