[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3302-o3303
[ doi:10.1107/S1600536812045333 ]

Dimethyl 2,6-dimethyl-4-{3-[4-(methylsulfanyl)phenyl]-1H-pyrazol-4-yl}-1,4-dihydropyridine-3,5-dicarboxylate monohydrate

A. M. Islor, A. M. Vijesh, T. Gerber, E. Hosten and R. Betz


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.5 Ratio
Author Response: scattering sites assigned correctly
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        4.3 Ratio
Author Response: hydrogen atom unambiguously located on DFM, well-behaved during refinement
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 7 Perc.
Author Response: disorder stems from thiomethyl group. disorder could be handled well with split model
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         19      

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 3 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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