(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1543-o1545 [ doi:10.1107/S1600536806010002 ]

N-[(R)-1-(2-Hydroxy-3,5-dimethylphenyl)ethyl]-N-[(R)-2-methyl-1-phenylpropyl]ammonium chloride

G.-Y. Zhang, J.-Y. Zhao, X.-B. Wang and W.-H. Wang

Online 25 March 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
R factor = 0.044
wR factor = 0.103
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      38.00 A   3  

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           25.49
           From the CIF: _reflns_number_total               3687
           Count of symmetry unique reflns         2116
           Completeness (_total/calc)            174.24%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1571
           Fraction of Friedel pairs measured     0.742
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 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
   1 ALERT type 4 Improvement, methodology, query or suggestion