(IUCr) Crystallography Journals Online checkcif report

[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

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.040
wR factor = 0.111
Data-to-parameter ratio = 16.9

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