(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2011). E67, o308-o309 [ doi:10.1107/S1600536810054048 ]

1-[2-(4-Nitrophenyl)-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

M. Gutierrez, L. Astudillo, L. Quesada, I. Brito and M. López-Rodríguez

Online 8 January 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.075
wR factor = 0.162
Data-to-parameter ratio = 9.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.03 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uso(min) ...       6.41 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT245_ALERT_2_C U(iso) H2N     Smaller than U(eq) N2      by ...       0.03 AngSq
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C1     -C6            1.37 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ...         19 Units
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by ..          4      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.46
           From the CIF: _reflns_number_total               3144
           From the CIF: _diffrn_reflns_limit_ max hkl    0.   26.   13.
           From the CIF: _diffrn_reflns_limit_ min hkl  -22.    0.  -13.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   26.   26.   13.
           Calculated minimum hkl  -26.  -26.  -13.
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           27.46
           From the CIF: _reflns_number_total               3144
           Count of symmetry unique reflns         3142
           Completeness (_total/calc)            100.06%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         2
           Fraction of Friedel pairs measured     0.001
           Are heavy atom types Z>Si present         no
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of .     452.00 A   3 
PLAT791_ALERT_4_G Note: The Model has Chirality at C7     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9     (Verify)          S      
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?

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

   6 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check