(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o12-o13 [ doi:10.1107/S1600536803027028 ]

trans-(4-Phenyltetrahydro-2-furyl)methyl p-nitrobenzoate

J. Hartung, P. Schmidt, I. Svoboda and H. Fuess

Online 6 December 2003

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (C-C) = 0.005 Å
R factor = 0.074
wR factor = 0.244
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =     0.098
            Value of mu given      =     0.100
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.75 mm    
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          1       
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         N1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C7     
PLAT331_ALERT_2_C Small Av. Phenyl C-C Dist. C7     -   C12      =       1.37 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C2     -   C6       =       1.41 Ang.  
PLAT751_ALERT_4_C Bond    Calc     1.41259, Rep    1.412(3) ......  Senseless su    
              C5   -O1      1.555   1.555                                       
PLAT752_ALERT_4_C Angle   Calc      104.29, Rep  104.25(18) ......  Senseless su    
              C3   -C4   -C5      1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      115.45, Rep  115.50(15) ......  Senseless su    
              C5   -C4   -C7      1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      104.74, Rep  104.79(14) ......  Senseless su    
              O1   -C5   -C4      1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      106.00, Rep    106.0(2) ......  Senseless su    
              C5   -O1   -C2      1.555   1.555   1.555                         
PLAT753_ALERT_4_C Torsion Calc       16.04, Rep     16.0(4) ......  Senseless su    
              C2  -C3  -C4  -C5     1.555   1.555   1.555   1.555               
PLAT753_ALERT_4_C Torsion Calc      -33.98, Rep    -34.0(2) ......  Senseless su    
              C3  -C4  -C5  -O1     1.555   1.555   1.555   1.555               
PLAT753_ALERT_4_C Torsion Calc     -166.61, Rep   -166.6(3) ......  Senseless su    
              C7  -C4  -C5  -O1     1.555   1.555   1.555   1.555               
PLAT753_ALERT_4_C Torsion Calc     -101.44, Rep   -101.5(3) ......  Senseless su    
              C5  -C4  -C7  -C12    1.555   1.555   1.555   1.555               
PLAT753_ALERT_4_C Torsion Calc       78.57, Rep     78.6(3) ......  Senseless su    
              C5  -C4  -C7  -C8     1.555   1.555   1.555   1.555               
PLAT753_ALERT_4_C Torsion Calc       39.10, Rep     39.1(3) ......  Senseless su    
              C4  -C5  -O1  -C2     1.555   1.555   1.555   1.555               
PLAT753_ALERT_4_C Torsion Calc     -151.99, Rep   -152.0(4) ......  Senseless su    
              C6  -C2  -O1  -C5     1.555   1.555   1.555   1.555               
PLAT753_ALERT_4_C Torsion Calc      -28.39, Rep    -28.3(5) ......  Senseless su    
              C3  -C2  -O1  -C5     1.555   1.555   1.555   1.555               

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
  14 ALERT type 4 Improvement, methodology, query or suggestion