(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1513-o1515 [ doi:10.1107/S1600536806009639 ]

N-[(R)-1-Phenylethyl]thiobenzamide

Z.-L. Lu, H.-K. Fun, S. Chantrapromma and R. S. Brown

Online 22 March 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.047
wR factor = 0.117
Data-to-parameter ratio = 21.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13A   ..  CG2     ..       2.97 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H15F   ..  CG3     ..       3.11 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8AA   ..  CG4     ..       2.98 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2BA   ..  CG4     ..       3.13 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         14       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C15 H15 N S                                                       

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           29.00
           From the CIF: _reflns_number_total               6772
           Count of symmetry unique reflns         3790
           Completeness (_total/calc)            178.68%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2982
           Fraction of Friedel pairs measured     0.787
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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