(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2063-o2064 [ doi:10.1107/S1600536810028059 ]

1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline

F. N. Khan, P. Manivel, S. M. Roopan, V. R. Hathwar and M. Akkurt

Online 21 July 2010

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.044
wR factor = 0.130
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.72 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Uiso(max)/Uso(min) ...       4.07 Rati
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C16    --  C17     ..       5.55 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C16     
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C16    -   C17    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C17    -   C18    ...       1.37 Ang. 

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      14.00 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact  C20A   ..  C20A    ..       2.59 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         10      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check