(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1139 [ doi:10.1107/S1600536810014364 ]

(E)-1-(2,5-Dichloro-3-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

G. Dutkiewicz, C. S. Chidan Kumar, H. S. Yathirajan, B. Narayana and M. Kubicki

Online 24 April 2010

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
R factor = 0.038
wR factor = 0.109
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2    ..  O6      ..       3.07 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ...         -3 Units
PLAT480_ALERT_4_C Long H...A H-Bond Reported H16A   ..  C~G~    ..       3.01 Ang. 
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........       C~G~     
                    H16A   C~G~                                                
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........       C~G~     
                    C16    C~G~                                                
PLAT718_ALERT_1_C D-H..A  Unknown or Inconsistent Label ..........       C~G~     
                    C16    H16A   C~G~                                         
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        553      

   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

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