(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2691-o2693 [ doi:10.1107/S1600536805023032 ]

4-[4-Dimethylamino-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

J.-M. Gu, Y.-W. Wang and X.-R. Hu

Online 23 July 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
R factor = 0.056
wR factor = 0.169
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     

Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N2     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N4     

Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.71 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.22 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.18 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O4     -   C24     ..       5.19 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C32    -   C33     ..       5.74 su    
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O3     -   H46    ...       1.03 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C6     -   C7     ...       1.43 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C26    -   C27    ...       1.44 Ang.  

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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