(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4899-o4901 [ doi:10.1107/S1600536806041067 ]

3-Bromo-5-tert-butyl-2-(4-isopropylphenyl)-2-methoxycyclohexan-1-one oxime

M. Periasamy, L. Anjana, S. Athimoolam, A. Ponnuswamy and S. Natarajan

Online 11 October 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
Disorder in main residue
R factor = 0.060
wR factor = 0.145
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.20 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.17 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C17     

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         47 Perc.
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.78      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C9     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.23      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  O2      ..       2.72 Ang. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.60 Deg. 
              C152 -C13  -C15     1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.40 Deg. 
              C152 -C13  -H131    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.10 Deg. 
              C151 -C13  -H132    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      22.70 Deg. 
              H13  -C13  -H132    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      40.40 Deg. 
              C13  -C15  -H131    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.60 Deg. 
              C13  -C151 -H132    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      28.70 Deg. 
              C13  -C152 -H131    1.555   1.555   1.555                        

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.780
            Tmax scaled      0.776 Tmin scaled      0.756
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

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