(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, 02682-o2684 [ doi:10.1107/S1600536805023287 ]

A (1R,2R,5R)-(+)-2-hydroxypinan-3-one ketimine

J. T. Ayers, V. N. Sonar, S. Parkin, L. P. Dwoskin and P. A. Crooks

Online 23 July 2005

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
R factor = 0.047
wR factor = 0.109
Data-to-parameter ratio = 9.1

checkCIF/PLATON results

No syntax errors found




Alert level C
STRVA01_ALERT_4_C           Flack test results are meaningless.
           From the CIF: _refine_ls_abs_structure_Flack    0.200
           From the CIF: _refine_ls_abs_structure_Flack_su    2.100
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       2.00       
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       2.00       

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               1613
           Count of symmetry unique reflns         1613
           Completeness (_total/calc)            100.00%
           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
   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