(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o887-o888 [ doi:10.1107/S1600536810009438 ]

Ethyl (2E)-2-(hydroxyimino)propanoate

I. V. Nikolayenko, C. Bazzicalupi, G. P. Thubron and C. Grimmer

Online 20 March 2010

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.005 Å
R factor = 0.049
wR factor = 0.130
Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  N1     ..  N1      ..       2.84 Ang.

Author Response: Short N1...N1i contact of 2.84 \%A is attributable to the pair of strong H-bonding interactions between the oxime groups of two neighbouring molecules (effectively, a dimer). The search of the Cambridge Database returned numerous examples of the short N ... N distance (of about 2.8 \%A) in similarly coupled oxime groups.



Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         17      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check