Acta Cryst. (2009). E65, o144-o145  [ doi:10.1107/S1600536808041901 ]

Ethyl 4-{1-[(2,4-dinitrophenyl)hydrazono]ethyl}-5-(2-naphthylmethoxymethyl)isoxazole-3-carboxylate

N. R. Natale, M. I. Szabon-Watola, B. Twamley, R. J. Bridges, S. Patel and T. Rajale

Online 17 December 2008

Key indicators

• Single-crystal X-ray study
• T = 90 K
• Mean (C-C) = 0.002 Å
• R factor = 0.035
• wR factor = 0.092
• Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =    90.000
            Value of melting point given =     0.000
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O37    --  N35     ..       5.56 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O40    --  N38     ..       5.43 su   

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   0 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.

 All of the authors have contributed significantly to the current manuscript.
 I wrote the original NIH proposal in  1998.

 Brendan Twamley ably performed the crystallography and structure solution.

 Monika originally synthesized the compound, and further details were clarified
 by Trideep Rajale.

 Rich  Bridges and Sary Patel are our pharmacology collaborators, who performed
 Xc- binding studies, which while being essentially a negative control, is the
 impetus and inspiration for the work, and this paper will be quite important
 in the follow on manuscripts, wherein we've discovered an analog in this series
 with activity comparable to the endogenous substrate. The advance in the study
 could not have taken place without an SAR study, and the coordinates of this
 compound were of critical significance in  developing our common pharmacophore
 model.

 I don't see this as "courtesy" co-authorship, all the authors were actively
 engaged in the design, performance and execution of this work, and have been
 involved in the writing of the manuscript.



   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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