(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o383 [ doi:10.1107/S1600536810001352 ]

1-(1,3-Benzodioxol-5-yl)ethanone

J. P. Jasinski, R. J. Butcher, Q. N. M. Hakim Al-arique, H. S. Yathirajan and B. Narayana

Online 16 January 2010

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.001 Å
R factor = 0.045
wR factor = 0.133
Data-to-parameter ratio = 27.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          9

Author Response: It would appear that the square face of the CCD detector might be the cause of these missing reflections at the high end of the data collection by cutting them off. However, the data parameter value is appropriate for this data collection.

PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         30 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        124      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check