(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o2110-o2112 [ doi:10.1107/S1600536804024171 ]

(1'R,3S)-2-Oxo-1-(1'-phenylethyl)piperidine-3-carboxylic acid: a case of a very strong intramolecular hydrogen bond

A.-M. Lumbreras-García, A. Galindo-Guzmán, D. Gnecco, J.-L. Terán and S. Bernès

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.007 Å
R factor = 0.044
wR factor = 0.132
Data-to-parameter ratio = 8.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:      O7     -H9      ..       1.39 Ang.  

Alert level C
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       

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           25.01
           From the CIF: _reflns_number_total               1382
           Count of symmetry unique reflns         1382
           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

   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion