(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o2152 [ doi:10.1107/S1600536808032650 ]

rac-Ethyl 3-(3-bromo-2-thienyl)-2-oxo-6-(4-propoxyphenyl)cyclohex-3-ene-1-carboxylate

A. Fischer, M. T. Swamy, B. Narayana and H. S. Yathirajan

Online 22 October 2008

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (C-C) = 0.009 Å
R factor = 0.067
wR factor = 0.136
Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.98 Ratio
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.84 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.54 Ratio
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C43    -   C44    ...       1.33 Ang. 

Alert level C
ABSTY02_ALERT_1_C  An _exptl_absorpt_correction_type has been given without
            a literature citation. This should be contained in the
            _exptl_absorpt_process_details field.
            Absorption correction given as numerical
            Value of measurement temperature given =   299.000
            Value of melting point given =     0.000
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.76 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C43     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C18     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)       2000 Deg. 

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.613     0.881
            Tmin and Tmax expected:      0.471     0.795
            RR =      1.175
            Please check that your absorption correction is appropriate.
PLAT793_ALERT_4_G Check the Absolute Configuration of C8     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C9     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C29    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C30    .....          S      

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

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


checkCIF publication errors

Alert level A
PUBL023_ALERT_1_A There is a mismatched ^ on line 417
               'calc w=1/[\s\^2^(Fo^2^)+5.8P] where P=(Fo^2^+2Fc^2^)/3'
              If you require a ^ then it should be escaped
              with a \, i.e. \^
              Otherwise there must be a matching closing ~, e.g. ^12^C

   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