(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o3041 [ doi:10.1107/S1600536810043515 ]

3-Acetoxy-lup-20(29)-en-28-yl 1H-1,2,4-triazole-1-carboxylate

R. C. Santos, A. Matos Beja, J. A. R. Salvador and J. A. Paixão

Online 31 October 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.047
wR factor = 0.137
Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       N28A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C3A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C28A     
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         14      

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           28.47
           From the CIF: _reflns_number_total               4625
           Count of symmetry unique reflns         4642
           Completeness (_total/calc)             99.63%
           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
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C8     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C13    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C19    (Verify)          R      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
  12 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check