(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o928-o930 [ doi:10.1107/S1600536806003539 ]

3,7,7a-Tri-epi-casuarine pentaacetate

F. Punzo, D. J. Watkin, J. Van Ameijde, G. Horne, G. W. J. Fleet, M. R. Wormald and R. J. Nash

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.003 Å
R factor = 0.039
wR factor = 0.091
Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.62 Ratio 

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           30.00
           From the CIF: _reflns_number_total               3067
           Count of symmetry unique reflns         3183
           Completeness (_total/calc)             96.36%
           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

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion


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: Francesco Punzo : crystallographer who carried out the work David J. Watkin: Head ofthe Chem. Cryst. Group (Oxford University) Jeroen Van Ameijde: synthetic chemist who carried out part of the organic synthesis Graeme Horne: synthetic chemist who contributed with significant input Mark R. Wormald: glycobiologist collaborator Robert J. Nash: head of company who isolate casuraines George W. J. Fleet : Head of the Organic Chemistry Group where the synthesis has been carried out


   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