(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, o2160-o2162 [ doi:10.1107/S1600536804026790 ]

N-[(2'-Cyanobiphenyl-4-yl)methyl]-L-valine methyl ester hydrochloride: an intermediate in the synthesis of valsartan

H. S. Yathirajan, B. Nagaraj, S. L. Gaonkar, R. S. Narasegowda, P. Nagaraja, B. Prabhuswamy and M. Bolte

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
R factor = 0.029
wR factor = 0.068
Data-to-parameter ratio = 18.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         88 PerFit
PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New Spacegroup .      P21/c     

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98       
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3A    -   C4A     ..       5.72 su    
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C22    -   C27    ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C22A   -   C27A   ...       1.44 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         41     
            C23 -C22 -C27 -N27    11.00  7.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         42     
            C21 -C22 -C27 -N27  -165.00  7.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         83     
            C23A-C22A-C27A-N27A   -4.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         84     
            C21A-C22A-C27A-N27A  173.00  3.00   1.555   1.555   1.555   1.555   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       

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           27.42
           From the CIF: _reflns_number_total               8739
           Count of symmetry unique reflns         4768
           Completeness (_total/calc)            183.28%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3971
           Fraction of Friedel pairs measured     0.833
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   9 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
   5 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
   7 ALERT type 4 Improvement, methodology, query or suggestion