(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2009). E65, o1271-o1272 [ doi:10.1107/S1600536809016997 ]
16,17-Epoxy-5-hydroxy-6-nitrooxy-20-oxopregnan-3-yl acetate

R. M. A. Pinto, A. Matos Beja, J. A. R. Salvador and J. A. Paixão

Online 14 May 2009
Key indicators

Single-crystal X-ray study
T = 223 K
Mean (C-C) = 0.003 Å
R factor = 0.043
wR factor = 0.118
Data-to-parameter ratio = 9.8
checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.14 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C22B     

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.01 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.30 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.03 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O6A    --  N6A     ..       5.50 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O7B    --  N6B     ..       5.23 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O8B    --  N6B     ..       5.72 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O22B   --  C22B    ..       5.98 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N6A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C22A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C20B     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.21      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.07      
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         30 Ang. 

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           28.39
           From the CIF: _reflns_number_total               5770
           Count of symmetry unique reflns         5829
           Completeness (_total/calc)             98.99%
           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
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         16      
PLAT791_ALERT_4_G The Model has Chirality at C3A     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C3B     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C5A     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C5B     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C6A     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C6B     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C8A     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C8B     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C9A     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C9B     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C10A    (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C10B    (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C13A    (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C13B    (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C14A    (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C14B    (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C16A    (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C16B    (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C17A    (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C17B    (Verify) ....          S      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 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
  22 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check