(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, o906-o908 [ doi:10.1107/S1600536801014222 ]

(+)-(3R)-N-Hydroxy-2-[(S)-ethoxy(4-methoxyphenyl)phosphoryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

K. Kurokawa, N. Kanehisa, M. Sawa, H. Kondo and Y. Kai

Online 11 September 2001

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
R factor = 0.041
wR factor = 0.102
Data-to-parameter ratio = 10.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



PLAT_706  Alert A H...A   Calc    44.44(2), Rep     2.12(2), Dev.   2116.00 Sigma
                     H10  -O1      1.555   3.566

PLAT_707  Alert A D...A   Calc   44.458(9), Rep    2.951(2), Dev.   4611.89 Sigma
                     N2   -O1      1.555   3.566

PLAT_708  Alert A D-H..A  Calc    90.3(14), Rep      158(2), Dev.     48.36 Sigma
                     N2   -H10  -O1      1.555   1.555   3.566


 Alert Level B:



THETM_01  Alert B The value of sine(theta_max)/wavelength is less than 0.575    
          Calculated sin(theta_max)/wavelength =    0.5726                      

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           61.99                 
         From the CIF: _reflns_number_total               3303                  
         Count of symmetry unique reflns         1731                           
         Completeness (_total/calc)            190.81%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1572                           
         Fraction of Friedel pairs measured     0.908                           
         Are heavy atom types Z>Si present          yes                         
          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.          


 3 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check