(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o186
[ doi:10.1107/S1600536812051938 ]

3,3',5,5'-Tetra-tert-butyl-2'-hydroxy-[1,1'-biphenyl]-2-yl 4-methylbenzenesulfonate

C. Jian, J. Zhang, L. Wang, N. Tang and J. Wu

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.074
wR factor = 0.205
Data-to-parameter ratio = 19.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT213_ALERT_2_B Atom C34'            has ADP max/min Ratio .....        4.4 prola

Author Response: Due to the disorder of t-butyl group

PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        7.1 Ratio

Author Response: Due to the disorder of t-butyl group

PLAT222_ALERT_3_B Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        8.0 Ratio

Author Response: Due to the disorder of t-butyl group

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C31

Author Response: Due to the disorder of t-butyl group


Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         45 Perc.
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....          ?
PLAT213_ALERT_2_C Atom C33'            has ADP max/min Ratio .....        3.8 prola

Author Response: Due to the disorder of t-butyl group

PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     --  C8      ..        5.5 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19

Author Response: Due to the disorder of t-butyl group

PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0049 Ang  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H24C   ..  O3      ..       2.67 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H25C   ..  O4      ..       2.64 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H20B   ..  O3      ..       2.69 Ang. 
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      9.929      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600        116      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00200 Deg. 
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          8 Perc.
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        451      

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

   1 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
   7 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check