(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2755-o2756 [ doi:10.1107/S160053681103858X ]

(R)-2-Phenoxy-1-(4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl)ethanone

I. Caracelli, D. C. S. Coelho, P. R. Olivato, T. C. Correra, A. Rodrigues and E. R. T. Tiekink

Online 30 September 2011

Key indicators

Single-crystal X-ray study
T = 126 K
Mean (C-C) = 0.007 Å
R factor = 0.066
wR factor = 0.180
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0073 Ang  
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O2      ..       2.88 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595          9      

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           25.00
           From the CIF: _reflns_number_total               2588
           Count of symmetry unique reflns         1456
           Completeness (_total/calc)            177.75%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1132
           Fraction of Friedel pairs measured     0.777
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.10      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (Verify)          R      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          60 Perc.

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

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


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: The contribution of the authors to this submission is as follows: Caracelli - co-responsible for final crystallography and write-up Coelho - responsible for the data collection and preliminary cryst. anal. Olivato - co-supervisor of students Cerqueira - responsible for the synthesis and crystallization Santos - responsible for the synthesis and crystallization Tiekink - co-responsible for final crystallography and write-up


   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing