[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o185
[ doi:10.1107/S1600536812051690 ]

(2,3-Difluorophenyl)(4-tosylpiperazin-1-yl)methanone

S. Sreenivasa, K. E. ManojKumar, P. A. Suchetan, J. Tonannavar, Y. Chavan and B. S. Palakshamurthy


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5350
Author Response: In this particular structure determination, the crystals did not diffract out that far. Inclusion of the very weak data beyond 22.35 Deg did not enhance the structure refinement. However the structure was solved without any ambiguity.
PLAT023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..      22.35 Deg. 
Author Response: In this particular structure determination, the crystals did not diffract out that far. Inclusion of the very weak data beyond 22.35 Deg did not enhance the structure refinement. However the structure was solved without any ambiguity.

Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5350 Proportion of unique data used 1.0000 Ratio reflections to parameters 9.9958 PLAT230_ALERT_2_C Hirshfeld Test Diff for C14 -- C15 .. 5.5 su PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C1 -C6 1.37 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H8B .. F1 .. 2.57 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H11A .. F2 .. 2.56 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.535 4
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 56 Perc.
2 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 2 ALERT level G = General information/check it is not something unexpected 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 6 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 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.
Author Response: Sreenivasa S and Manojkumar K.E synthesized and characterized the compound. J Tonannavar and Yashshwita Chavan collected the crystal data. Suchetan P. A and Palakshamurthy B. S solved, analyzed the data and prepared the publication material.

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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