(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2954-o2955 [ doi:10.1107/S1600536809044651 ]

The zwitterion (23'E)-(23R,25S)-23-[1-(oxidoiminio)ethyl]-5-spirostan-3-yl acetate

M.-G. Hernández Linares, J. Sandoval Ramírez, S. Meza Reyes, S. Montiel Smith and S. Bernès

Online 31 October 2009

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.048
wR factor = 0.129
Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N34    --  C32     ..      17.54 su   
PLAT430_ALERT_2_B Short Inter D...A Contact  O30    ..  O35     ..       2.76 Ang. 

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C32     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT420_ALERT_2_C D-H Without Acceptor       N34    -   H34    ...          ?      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.594          4      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          3      
PLAT731_ALERT_1_C Bond    Calc     0.98(4), Rep   0.980(18) ......       2.22 su-Ra
              N34  -H34     1.555   1.555                                      

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           24.98
           From the CIF: _reflns_number_total               2956
           Count of symmetry unique reflns         2959
           Completeness (_total/calc)             99.90%
           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 .......          2      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C8      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C10     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C13     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C14     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C16     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C17     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C20     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C22     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C23     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C25     (Verify) ....          S      

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

   1 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
   5 ALERT type 3 Indicator that the structure quality may be low
  14 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check