[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o58-o59
[ doi:10.1107/S1600536812049896 ]

3-{3,5-Bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide

I. Bisenieks, A. Mishnev, I. Bruvere and B. Vigante


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.4 Ratio
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.81 PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.2 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.939 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 34 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 5 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C29B PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 8 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 68 C28B -O3 -C28 1.555 1.555 1.555 30.10 Deg. PLAT793_ALERT_4_G The Model has Chirality at C4 (Verify) .... R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 51
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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