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Acta Cryst. (2013). E69, o1179  [ doi:10.1107/S1600536813016462 ]

1-(3,4-Difluorobenzyl)-4-(4-methylphenylsulfonyl)piperazine

S. Sreenivasa, H. C. Anitha, P. A. Suchetan, B. S. Palakshamurthy, J. Savanur and J. Tonannavar


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Alert level A THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5455
Author Response: In this particular structure determination, the crystals did not diffract out that far. Inclusion of the very weak data beyond 22.81 Deg did not enhance the structure refinement. However the structure was solved without any ambiguity.

Alert level B PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6].. 22.81 Deg.
Author Response: In this particular structure determination, the crystals did not diffract out that far. Inclusion of the very weak data beyond 22.81 Deg did not enhance the structure refinement. However the structure was solved without any ambiguity.

Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 -- O1 .. 6.1 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 -- C9 .. 6.0 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C1 -C6 1.37 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C13 -C18 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0046 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. O1 .. 2.67 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H7A .. O1 .. 2.66 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H10B .. F1 .. 2.66 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C18 H20 F2 N2 O2 S PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 6.205 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.545 14
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 48 % PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... ! Check
1 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 3 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
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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 Anitha H.C synthesized and characterized the compound. J Tonannavar and J.Savanur 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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