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Acta Cryst. (2012). E68, o177  [ doi:10.1107/S1600536811052767 ]

(S)-Methyl 2-benzamido-3-(3,4-dimethoxyphenyl)propanoate

T. Naicker, T. Govender, H. G. Kruger and G. E. M. Maguire

Online 21 December 2011


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checkCIF/PLATON results

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Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.949 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0116 Ang
Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.25 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.599 77
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 25.19 From the CIF: _reflns_number_total 1645 Count of symmetry unique reflns 1731 Completeness (_total/calc) 95.03% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 11 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.75 mm PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.13 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C17B PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 20 Perc. PLAT432_ALERT_2_G Short Inter X...Y Contact C15B .. C18B .. 2.82 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact C15B .. C19B .. 3.07 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact C16B .. C18B .. 2.99 Ang. PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify) S PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 13 PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found ?
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 14 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 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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