(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1365-o1366 [ doi:10.1107/S1600536804014734 ]

5-Phenyl-1,3,4-dioxazol-2-yl 2,3,4,6-tetra-O-acetyl-1-thio-D-glucopyranoside

Z.-Z. Qiu and P.-F. Xu

Online 17 July 2004

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
R factor = 0.036
wR factor = 0.046
Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...          S     
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.59 Ratio 
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C12     

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           27.44
           From the CIF: _reflns_number_total               4988
           Count of symmetry unique reflns         2979
           Completeness (_total/calc)            167.44%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2009
           Fraction of Friedel pairs measured     0.674
           Are heavy atom types Z>Si present          yes

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

   0 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
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion