(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2727
[ doi:10.1107/S1600536812035039 ]

(Z)-2-(5-Acetyl-4-methyl-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene)-3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile

H.-K. Fun, C. K. Quah, H. A. Abdel-Aziz and H. A. Ghabbour

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.044
wR factor = 0.119
Data-to-parameter ratio = 10.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT915_ALERT_3_B Low Friedel Pair Coverage ......................         49 Perc.

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.971      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0053 Ang  
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         45      

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           69.76
           From the CIF: _reflns_number_total               2831
           Count of symmetry unique reflns         2058
           Completeness (_total/calc)            137.56%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       773
           Fraction of Friedel pairs measured     0.376
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.92 mm   
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C10    -   C17    ...       1.42 Ang. 
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         14      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

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