[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o798
[ doi:10.1107/S1600536813010817 ]

5-Acetyl-3-(5-phenyl-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2(3H)-one monohydrate

A. M. Asiri, M. N. Arshad, A. Y. Obaid and G. Mustafa


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT390_ALERT_3_C Deviating Methyl C13 X-C-H Bond Angle ...... 116 Deg. PLAT391_ALERT_3_C Deviating Methyl C13 H-C-H Bond Angle ...... 101 Deg. PLAT391_ALERT_3_C Deviating Methyl C13 H-C-H Bond Angle ...... 101 Deg. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT922_ALERT_1_C wR2 in the CIF and FCF Differ by ............... -0.0035 PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... -0.036
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 41 PLAT982_ALERT_1_G The C-f'= 0.003 Deviates from the IT-value 0.018 PLAT982_ALERT_1_G The N-f'= 0.006 Deviates from the IT-value 0.031
0 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 6 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 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

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