(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o169 [ doi:10.1107/S1600536811053840 ]

(4R)-4-Benzyl-3-{(4S)-4-chloro-4-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoyl}-1,3-oxazolidin-2-one

S. Börding, C. Strohmann, H. Preut and M. Hiersemann

Online 17 December 2011

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.003 Å
R factor = 0.039
wR factor = 0.047
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N      --  C10     ..        9.4 su   

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     --  C10     ..        6.4 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     --  C11     ..        5.8 su   
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      

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           26.00
           From the CIF: _reflns_number_total               3594
           Count of symmetry unique reflns         1984
           Completeness (_total/calc)            181.15%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1610
           Fraction of Friedel pairs measured     0.811
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT432_ALERT_2_G Short Inter X...Y Contact  O1     ..  C10     ..       2.99 Ang. 
PLAT791_ALERT_4_G Note: The Model has Chirality at C8     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C15    (Verify)          S      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

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