Acta Cryst. (2012). E68, o3360
[ doi:10.1107/S1600536812046375 ]

Methyl 2-(2,3,5-trimethyl-1,1-dioxo-2H-1⁶,2,6-thiadiazin-4-yl)benzoate

N. Bhatt, P. Bhatt, K. Nimavat, T. Govender, H. G. Kruger and G. E. M. Maguire

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.003 Å
• R factor = 0.037
• wR factor = 0.083
• Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....          ?
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         86 Perc.

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           27.47
           From the CIF: _reflns_number_total               6094
           Count of symmetry unique reflns         3343
           Completeness (_total/calc)            182.29%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2751
           Fraction of Friedel pairs measured     0.823
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C1B     
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         18      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          2      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   1 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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