(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o890-o892 [ doi:10.1107/S1600536806003461 ]

1-Phenyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

J.B.-J. Teh, P. S. Patil, H.-K. Fun, I. A. Razak and S. M. Dharmaprakash

Online 3 February 2006

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.002 Å
R factor = 0.037
wR factor = 0.091
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.99 Deg.  
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O4     -   C14     ..       7.27 su    

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.645
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.68 mm    
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.58       
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.64 e/A   3

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion