(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o145 [ doi:10.1107/S1600536809053094 ]

1'-Methyl-2-oxo-5'-phenylspiro[indoline-3,3'-pyrrolidine]-4',4'-dicarbonitrile

M. R. Nabid, S. J. Tabatabaei Rezaei, Y. Fazaeli and S. W. Ng

Online 16 December 2009

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.009 Å
R factor = 0.072
wR factor = 0.198
Data-to-parameter ratio = 8.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.29      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C57    --  C58     ..       5.59 su   
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C53    -C58           1.37 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT234_ALERT_4_C Large Hirshfeld Difference C35    --  C36     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C56    --  C57     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C76    --  C77     ..       0.15 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

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           27.50
           From the CIF: _reflns_number_total               7860
           Count of symmetry unique reflns         7862
           Completeness (_total/calc)             99.97%
           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
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.12      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT792_ALERT_1_G The Model has Chirality at C7      (Verify) ....          S      
PLAT792_ALERT_1_G The Model has Chirality at C10     (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C27     (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C30     (Verify) ....          S      
PLAT792_ALERT_1_G The Model has Chirality at C47     (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C50     (Verify) ....          S      
PLAT792_ALERT_1_G The Model has Chirality at C67     (Verify) ....          S      
PLAT792_ALERT_1_G The Model has Chirality at C70     (Verify) ....          R      

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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