(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o48-o50 [ doi:10.1107/S1600536803027132 ]

Diethyl 7-oxo-3-(pyrrolidin-1-yl)cycloocta-2,8-diene-1,2-dicarboxylate

T. Hökelek, A. Uzgören, Y. Ergün, N. Tunoglu and G. Okay

Online 12 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.042
wR factor = 0.117
Data-to-parameter ratio = 9.9

checkCIF/PLATON results

No syntax errors found




Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.71
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               3124
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3346
           Completeness (_total/calc)             93.37%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93       
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.85       
PLAT157_ALERT_4_C Non-standard Monoclinic Beta Angle less 90 Deg        82.04 Deg.  
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.54 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.06 Ratio 

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   1 ALERT type 4 Improvement, methodology, query or suggestion