[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1724
[ doi:10.1107/S1600536813029425 ]

1-[5-Methyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazol-4-yl]ethanone

N. Vinutha, S. Madan Kumar, Nithinchandra, K. Balakrishna, N. K. Lokanath and D. Revannasiddaiah


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B REFNR01_ALERT_3_B Ratio of reflections to parameters is < 6 for a non-centrosymmetric structure, where ZMAX < 18 sine(theta)/lambda 0.5838 Proportion of unique data used 1.0000 Ratio reflections to parameters 5.8055
Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5838 PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6].. 64.16 Deg. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.976 PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax < 18) ........ 5.81 PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... N4A Check PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C6B -C11B 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0066 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.584 47 PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check
Alert level G PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 12 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 48 %
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 9 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 9 ALERT type 3 Indicator that the structure quality may be low 1 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.
Author Response: ... This work is a collobration between two universities and all the authors have equal scientific contributions to this work. VN -- Solved, refined and analyzed the structure MKS -- Data collection and processing NC -- Performed Synthesis KB -- Designed the synthesis, assisted synthesis and pharmacological studies DR -- Guide and Corresponding author NKL -- Final analysis and manuscript preparation

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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