[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2810-o2811
[ doi:10.1107/S1600536812036380 ]

N-Acetyl-5-chloro-3-nitro-L-tyrosine ethyl ester

T. T. Mutahi, B. J. Edagwa, F. R. Fronczek and R. M. Uppu

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level A PLAT927_ALERT_1_A Reported and Calculated wR2 Differ by ......... -0.0536
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for N1 -- C3 .. 9.6 su PLAT926_ALERT_1_B Reported and Calculated R1 Differ by ......... -0.0212 PLAT928_ALERT_1_B Reported and Calculated S value Differ by . -0.592
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.974 PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 -- N1 .. 5.5 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 -- N1 .. 6.4 su PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 43 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 76 Perc. PLAT924_ALERT_1_C The Reported and Calculated Rho(min) Differ by . 1.46 eA-3
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 68.24 From the CIF: _reflns_number_total 2307 Count of symmetry unique reflns 1410 Completeness (_total/calc) 163.62% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 897 Fraction of Friedel pairs measured 0.636 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT791_ALERT_4_G Note: The Model has Chirality at C8 (Verify) S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 14 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
1 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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