(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4798-o4799 [ doi:10.1107/S1600536806039778 ]

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

P. S. Patil, M. M. Rosli, H.-K. Fun, I. A. Razak, V. G. Puranik and S. M. Dharmaprakash

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.023
wR factor = 0.067
Data-to-parameter ratio = 39.4

checkCIF/PLATON results

No syntax errors found



Alert level A
CELLV02_ALERT_1_A  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 8
            Calculated cell volume su =      19.84
            Cell volume su given      =      10.00

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.80      
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.802
            Tmax scaled      0.314 Tmin scaled      0.296
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           37.50
           From the CIF: _reflns_number_total               6812
           Count of symmetry unique reflns         3831
           Completeness (_total/calc)            177.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2981
           Fraction of Friedel pairs measured     0.778
           Are heavy atom types Z>Si present        yes

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check


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 M.M. Rosli whereas S.M. Dharmaprakash is the supervisor of P.S. Patil and Vedavati G. Puranik in this collaborative publication. Mangalore University and National Chemical Laboratory, India 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