[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1825
[ doi:10.1107/S1600536813030821 ]

5-[(2-Methyl-4-nitro-1H-imidazol-1-yl)meth­yl]-1,3,4-thia­diazol-2-amine

M. K. Usha, S. Madan Kumar, H. S. Vidyashree Jois, B. Kalluraya, N. K. Lokanath and D. Revannasiddaiah


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5855 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.962 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.585 64 PLAT976_ALERT_2_C Negative Residual Density at 0.80A from N3 . -0.49 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 1.10A from N5 . -0.45 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 1.06A from O1 . -0.41 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Why ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.17 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 86 %
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 2 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. MKU -- Solved, refined and analyzed the structure SMK -- Data collection and processing HSVJ -- Performed Synthesis BK -- Designed the synthesis, assisted synthesis and pharmacological studies DR -- Guide and Corresponding author NKL -- Final analysis, Project investigator CCD facility 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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