(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1144-o1146 [ doi:10.1107/S1600536805008895 ]

17-Oxo-5-hydroxyandrostan-3-yl acetate

L. C. R. Andrade, J. A. Paixão, M. J. M. de Almeida, E. J. Tavares da Silva and F. M. Fernandes Roleira

Online 31 March 2005

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.003 Å
R factor = 0.032
wR factor = 0.092
Data-to-parameter ratio = 8.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C20'     

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.01       
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.01 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.05 Ratio 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10       

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           71.78
           From the CIF: _reflns_number_total               3750
           Count of symmetry unique reflns         3740
           Completeness (_total/calc)            100.27%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        10
           Fraction of Friedel pairs measured     0.003
           Are heavy atom types Z>Si present         no

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion