Acta Cryst. (2011). E67, o1656-o1657  [ doi:10.1107/S1600536811022379 ]

2-{1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-3,5,6,7,8,8a-hexahydro-1H-1,3-oxazolo[3,4-a]pyridin-3-yl}phenol

R. S. B. Gonçalves, C. R. Kaiser, M. V. N. de Souza, J. L. Wardell, S. M. S. V. Wardell and E. R. T. Tiekink

Online 18 June 2011

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean (C-C) = 0.004 Å
• R factor = 0.035
• wR factor = 0.082
• Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          7      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          4      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          8      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               2660
           Count of symmetry unique reflns         2683
           Completeness (_total/calc)             99.14%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      15.36      
PLAT792_ALERT_1_G Note: The Model has Chirality at C12    (Verify)          R      
PLAT792_ALERT_1_G Note: The Model has Chirality at C13    (Verify)          S      
PLAT792_ALERT_1_G Note: The Model has Chirality at C14    (Verify)          S      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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