(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1575-o1577 [ doi:10.1107/S160053680302107X ]

3-(5,7-Dimethoxy-2,2-dimethyl-2H-benzo[b]pyran-6-yl)propionic acid: a potential inhibitor against Leishmania

M. Silva, H. B. Napolitano, J. Ellena, W. C. Rocha, P. C. Vieira, G. Oliva and O. H. Thiemann

Online 30 September 2003

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.002 Å
R factor = 0.033
wR factor = 0.090
Data-to-parameter ratio = 9.8

checkCIF/PLATON results

No syntax errors found




Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda               -0.1862
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   9.8376
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.84       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O21    -   H21      =       1.04 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O21    ..  C16      =       2.98 Ang.  

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

   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion