(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2395-o2397 [ doi:10.1107/S1600536805020222 ]

Racemic trans-4-phenylperhydropyran-3-ol

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

Online 6 July 2005

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (C-C) = 0.005 Å
R factor = 0.062
wR factor = 0.208
Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found




Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.160
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.16       

Alert level C
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.068
            Additional refinement cycles may be required.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc. 
PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.07       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2C    ..  H4A     ..       2.10 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C11 H14 O2                                                        

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   8 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion