(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1486-o1487 [ doi:10.1107/S1600536803019883 ]

4(R)-(N-Benzoylamino)-5(R)-methyltetrahydrofuran-2-one: an L--threonine analogue

M. Doi and A. Asano

Online 18 September 2003

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.004 Å
R factor = 0.043
wR factor = 0.117
Data-to-parameter ratio = 9.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.98       

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.843     0.997
            Tmin' and Tmax expected:      0.952     0.997
            RR' =      0.886
            Please check that your absorption correction is appropriate.
STRVA01_ALERT_4_C           Flack test results are meaningless.
           From the CIF: _refine_ls_abs_structure_Flack    0.100
           From the CIF: _refine_ls_abs_structure_Flack_su    1.600
PLAT032_ALERT_4_C Std Uncertainty in Flack Parameter too High ....       1.60       
PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.89       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.61       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?

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           27.86
           From the CIF: _reflns_number_total               1385
           Count of symmetry unique reflns         1418
           Completeness (_total/calc)             97.67%
           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

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

   2 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
   3 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion