(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o912-o913 [ doi:10.1107/S1600536805006835 ]

16,17-Epoxy-11-(p-tolylsulfonyloxy)pregn-4-ene-3,20-dione

Q. Nie, J.-K. Wang, S. Wang and M.-J. Zhang

Online 11 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.046
wR factor = 0.104
Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.77 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.75 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.96 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.06 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.47 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    -   C20     ..       5.11 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C43     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C46     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C56     

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           28.02
           From the CIF: _reflns_number_total              11583
           Count of symmetry unique reflns         6549
           Completeness (_total/calc)            176.87%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5034
           Fraction of Friedel pairs measured     0.769
           Are heavy atom types Z>Si present        yes

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

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