(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o3039 [ doi:10.1107/S1600536810044120 ]

Ethyl {4-[(1,5-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl)methyl]-1,2,3-triazol-1-yl}acetate

R. Dardouri, Y. Kandri Rodi, S. Ladeira, E. M. Essassi and S. W. Ng

Online 31 October 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.045
wR factor = 0.124
Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C16     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         28      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         15      

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT793_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check