(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4458-o4459 [ doi:10.1107/S1600536806030157 ]

(-)-N-[(3S)-3-(4-Fluorophenyl-4-methyl)hexanoyl]bornane-10,2-sultam

X.-F. Cao, G.-A. Yu, S.-H. Liu and X.-G. Meng

Online 15 September 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.003 Å
R factor = 0.052
wR factor = 0.135
Data-to-parameter ratio = 19.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.14      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.08      

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           28.22
           From the CIF: _reflns_number_total               5040
           Count of symmetry unique reflns         2934
           Completeness (_total/calc)            171.78%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2106
           Fraction of Friedel pairs measured     0.718
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C7     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13    = .          S      

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check