Acta Cryst. (2011). E67, o2597  [ doi:10.1107/S1600536811036154 ]

4-(4-Chlorophenyl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinoline-3-carbonitrile

A. M. Asiri, A. O. Al-Youbi, H. M. Faidallah, K. O. Badahdah and S. W. Ng

Online 14 September 2011

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.079
• wR factor = 0.273
• Data-to-parameter ratio = 30.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT924_ALERT_1_A The Reported and Calculated Rho(min) Differ by .       6.47 eA-3 

PLAT926_ALERT_1_A Reported and Calculated   R1 Differ by .........    -0.3826      

PLAT927_ALERT_1_A Reported and Calculated  wR2 Differ by .........    -0.9924      

PLAT928_ALERT_1_A Reported and Calculated    S value   Differ by .     -3.116      

Alert level B
PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ...      1.980      

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.273
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......      3.000 Sigma
PLAT084_ALERT_2_C High wR2 Value .................................       0.27      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C14    --  C15     ..        5.5 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C9     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C16     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.9      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0048 Ang  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C1     -   C2     ...       1.35 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H1     ..  H3D     ..       1.92 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         28      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.13      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         10 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4      
PLAT793_ALERT_4_G The Model has Chirality at C9      (Verify) ....          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         18      

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

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

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