(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2386
[ doi:10.1107/S1600536812029935 ]

(R*)-Methyl 2-(2,6-dimethoxy-3,5-dinitrobenzamido)propanoate

X. Li and Y. Tong

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.045
wR factor = 0.153
Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         11      

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           27.49
           From the CIF: _reflns_number_total               3683
           Count of symmetry unique reflns         2201
           Completeness (_total/calc)            167.33%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1482
           Fraction of Friedel pairs measured     0.673
           Are heavy atom types Z>Si present         no
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10    (Verify)          S      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check