(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2047-o2049 [ doi:10.1107/S160053680501740X ]

(S)-N-(1-Benzyl-2-hydroxyethyl)phthalamic acid

P. B. McCormac, A. C. Pratt, C. Long and R. A. Howie

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.012 Å
Disorder in main residue
R factor = 0.075
wR factor = 0.130
Data-to-parameter ratio = 8.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         38 Perc. 
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          5       
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         12       

Alert level C
PLAT301_ALERT_3_C Main Residue  Disorder .........................      19.00 Perc. 

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           25.06
           From the CIF: _reflns_number_total               1625
           Count of symmetry unique reflns         1625
           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
   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion