Acta Cryst. (2011). E67, o1660-o1661  [ doi:10.1107/S160053681102174X ]

3-(4-Methylphenyl)-1-phenyl-3-(4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl)propan-1-one

J. Muthukumaran, M. Nishandhini, S. Chitra, P. Manisankar, S. Bhattacharya, S. Muthusubramanian, R. Krishna and J. Jeyakanthan

Online 18 June 2011

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• R factor = 0.037
• wR factor = 0.100
• Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      

Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        900 Deg. 
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT793_ALERT_4_G The Model has Chirality at C6      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C7      (Verify) ....          R      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          52 Perc.

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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.

 J. Muthukumaran - Structure solution, Refinement and Manuscript Preparation

 M. Nishandhini - Analysis of Packing Features, Inter, Intramolecular
 interaction and Preparation of Chemical Scheme and ORTEP diagrams

 S. Chitra - Compound Synthesis

 S. Muthusubramanian - Guiding for Compound Synthesis

 P. Manisankar - Compound Synthesis

 Suman Bhattacharya - Crystal Data Collection

 R. Krishna - Guidance for Structure Solution, Refinement and Manuscript Review

 J. Jeyakanthan - Guidance for Crystal Structure Analysis such as Packing,
 Hydrogen Bonding Geometry and Manuscript Review


   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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