(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2497
[ doi:10.1107/S1600536812032102 ]

Methyl 4-[N-(5-bromopyrimidin-2-yl)carbamoyl]benzoate

H.-L. Hu, C.-J. Wu, C.-W. Yeh and J.-D. Chen

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.034
wR factor = 0.076
Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT736_ALERT_1_B H...A   Calc     2.14(5), Rep   2.140(10) ......        5.0 su-Ra
              H3A  -N1      1.555   2.656                    #         31      

Alert level C
PLAT431_ALERT_2_C Short Inter HL..A  Contact  Br     ..  O1      .       3.13 Ang. 
PLAT737_ALERT_1_C D...A   Calc    2.978(4), Rep   2.980(10) ......        2.5 su-Ra
              N3   -N1      1.555   2.656                    #         31      
PLAT737_ALERT_1_C D...A   Calc    3.373(4), Rep   3.370(10) ......        2.5 su-Ra
              C13  -N2      1.555   2.665                    #         31      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         19      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          63 Perc.

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

   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check