(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o310-o311 [ doi:10.1107/S1600536804001680 ]

Ethyl phenylsulfonylacetate

J.-C. Ding, W.-K. Su, H.-Y. Wu, M.-C. Liu and S. W. Ng

Online 30 January 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.038
wR factor = 0.098
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.25 Ratio 
PLAT320_ALERT_2_C Check Hybridisation of  C9     in Main Residue .          ?     
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.950(10) ......       3.00 su-Rat
              C3   -H3      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.950(10) ......       3.00 su-Rat
              C5   -H5      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.950(10) ......       3.00 su-Rat
              C10  -H103    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           27.50
           From the CIF: _reflns_number_total               2341
           Count of symmetry unique reflns         1398
           Completeness (_total/calc)            167.45%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       943
           Fraction of Friedel pairs measured     0.675
           Are heavy atom types Z>Si present          yes

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   1 ALERT type 4 Improvement, methodology, query or suggestion