[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o402-o403
[ doi:10.1107/S1600536813002341 ]

2-(3,4-Dichlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

A. Mahan, R. J. Butcher, P. S. Nayak, B. Narayana and H. S. Yathirajan


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A DIFMX01_ALERT_2_A The maximum difference density is > 0.1*ZMAX*2.00 _refine_diff_density_max given = 3.461 Test value = 3.400
Author Response: Both a multi-scan and a face-indexed absorption correction were applied. The large peaks are near the Cl's.
PLAT097_ALERT_2_A Large Reported Max.  (Positive) Residual Density       3.46 eA-3 
Author Response: Both a multi-scan and a face-indexed absorption correction were applied. The large peaks are near the Cl's.

Alert level B PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.11 PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 17
Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.119 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.345 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 43 Perc. PLAT082_ALERT_2_C High R1 Value .................................. 0.12 PLAT084_ALERT_2_C High wR2 Value ................................. 0.34 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.5 Ratio PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0047 Ang PLAT480_ALERT_4_C Long H...A H-Bond Reported H17B .. CL1B .. 2.89 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 40.633 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.992 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.900 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 8 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 3 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.16 PLAT434_ALERT_2_G Short Inter HL..HL Contact Cl1B .. Cl2A . 3.32 Ang. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 18 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 1568
2 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 14 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 1 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 10 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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