(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o22-o24 [ doi:10.1107/S160053680302717X ]

rac-(1R,11S,12R)-Ethyl 12-hydroxy-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate

S. Fresu, M. Schürmann, H. Preut and P. Eilbracht

Online 6 December 2003

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.003 Å
R factor = 0.043
wR factor = 0.092
Data-to-parameter ratio = 19.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         34 Perc. 
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C15    -   C16      =      10.80 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C21    -   C216     =       7.39 su    
PLAT355_ALERT_3_B Long    O-H Bond (0.82A)   O11    -   H11      =       1.10 Ang.  

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.75 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.56 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.46 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O11    -   C112     =       5.58 su    
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C18 H30 O4                                                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C18 H30 O4                                                        

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

   0 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
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion