(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2024 [ doi:10.1107/S1600536811027115 ]

4-[3-(Benzylamino)-2-hydroxypropyl]-2,6-di-tert-butylphenol

A. R. Asgarova, M. A. Allahverdiyev, A. N. Khalilov, A. V. Gurbanov and I. Brito

Online 13 July 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.091
wR factor = 0.243
Data-to-parameter ratio = 19.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.1 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0053 Ang  
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1O    ..  H2O     ..       2.11 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1N    ...          ?      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          8      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       7.43      
PLAT793_ALERT_4_G The Model has Chirality at C9      (Verify) ....          R      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check