(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o467 [ doi:10.1107/S1600536809003523 ]

Ethyl 4-(4-bromophenyl)-6-(4-ethoxyphenyl)-2-oxocyclohex-3-enecarboxylate

A. Badshah, A. Hasan and C. R. Barbarín

Online 6 February 2009

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.008 Å
R factor = 0.059
wR factor = 0.175
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.36 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.72 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          8      
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        400 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C5     --  C6      ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C7     --  C10     ..       0.10  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C8     --  C9      ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C14    --  C15     ..       0.17  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C16    --  C17     ..       0.14  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C16    --  C19     ..       0.11  Ang.

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.246     0.941
            Tmin(prime) and Tmax expected:      0.350     0.851
            RR(prime) =      0.635
            Please check that your absorption correction is appropriate.
PLAT793_ALERT_4_G The Model has Chirality at C9      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C12     (Verify) ....          S      

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

   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check