(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1526-o1528 [ doi:10.1107/S1600536806009950 ]

3-(2-Furyl)-1-(4-methoxyphenyl)prop-2-en-1-one

J.B.-J. Teh, P. S. Patil, H.-K. Fun, I. A. Razak, V. Shettigar and S. M. Dharmaprakash

Online 22 March 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.065
wR factor = 0.180
Data-to-parameter ratio = 20.8

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.759     0.969
            Tmin(prime) and Tmax expected:      0.953     0.969
            RR(prime) =      0.796
            Please check that your absorption correction is appropriate.
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.716
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.80       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.19       
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.72 e/A   3
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT432_ALERT_2_C Short Inter X...Y Contact  C14    ..  C14     ..       3.19 Ang.  

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

   2 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
   0 ALERT type 4 Improvement, methodology, query or suggestion


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: H.K. Fun and I.A. Razak are supervisors of Jeannie B.-J. Teh whereas S.M. Dharmaprakash is the supervisor of P.S. Patil and V. Shettigar in this collaborative pulication. Mangalore University is involved in the extraction and synthesis of the title compound and USM is involved in the structure determination. All parties are involved in writing up the manuscript.


   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing