[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3084
[ doi:10.1107/S1600536812041438 ]

2-Methyl-3-(4-methylphenyl)-5,6-diphenyl-2,3-dihydropyrazine

A. Thiruvalluvar, N. Anuradha, S. Chitra, D. Devanathan and R. J. Butcher


Key indicators

checkCIF/PLATON results

No syntax errors found



Datablock: I



Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 0.705 Test value = 0.700 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 0.70 eA-3 PLAT410_ALERT_2_B Short Intra H...H Contact H23A .. H10B .. 1.88 Ang.
Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.975 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 10 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 10 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 19 Perc. PLAT793_ALERT_4_G The Model has Chirality at C3A (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C5A (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C3B (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C5B (Verify) .... S PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 68 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 60
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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