Acta Cryst. (2005). E61, o587-o588  [ doi:10.1107/S1600536804034208 ]

(2E,6E)-2,6-Bis(3,5-di-tert-butyl-4-hydroxybenzylidene)cyclohexanone acetic acid solvate

Z.-Y. Du, Y.-F. Wang, X.-P. Mao, J.-K. Qin, L. Ma and L.-Q. Gu

Online 12 February 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.003 Å
• R factor = 0.051
• wR factor = 0.155
• Data-to-parameter ratio = 18.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT414_ALERT_2_B Short Intra D-H..H-X       H3C    ..  H30B    ..       1.87 Ang.  
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2     ..  H4C     ..       2.05 Ang.  

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.57 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C33     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C37     
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O2     -   H2     ...       0.71 Ang.  
PLAT390_ALERT_3_C Deviating Methyl C16     X-C-H Bond Angle ......     117.60 Deg.  
PLAT414_ALERT_2_C Short Intra D-H..H-X       H2     ..  H17B    ..       1.94 Ang.  
PLAT414_ALERT_2_C Short Intra D-H..H-X       H3C    ..  H31B    ..       1.92 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C2 H4 O2                                                          

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

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

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