(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2083
[ doi:10.1107/S1600536812025184 ]

1-(2-Chloroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

M. I. A. Khazi, N. Fathima, N. S. Belavagi, N. S. Begum and I. M. Khazi

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.002 Å
R factor = 0.035
wR factor = 0.100
Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found




Alert level C
DENSD01_ALERT_1_C  The ratio of the submitted crystal density and that
            calculated from the formula is outside the range 0.99 <> 1.01
            Crystal density given    =      1.565
            Calculated crystal density =      1.549
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5A    ..  N4      ..       2.79 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2A    ..  CL1     ..       2.84 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          72 Perc.

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

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