(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, o1227-o1229 [ doi:10.1107/S1600536801019754 ]

Intermolecular hydrogen bonding in (2S)-2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)propanoic acid

J. F. Gallagher and C. Murphy

Online 24 November 2001

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
R factor = 0.039
wR factor = 0.087
Data-to-parameter ratio = 7.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.40                 
         From the CIF: _reflns_number_total               1086                  
         Count of symmetry unique reflns         1080                           
         Completeness (_total/calc)            100.56%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured         6                           
         Fraction of Friedel pairs measured     0.006                           
         Are heavy atom types Z>Si present           no                         
          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.