(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o774-o776 [ doi:10.1107/S1600536804008189 ]

20-N-Ethyl-1,8,14-trihydroxy-16,18-dimethoxylycoctonine

F. Shaheen, M. Ahmad, S. Anjum, A. A. Rahman, H.-K. Fun, H. Ahmad, M. I. Choudhary and Atta-ur-Rahman

Online 17 April 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.063
wR factor = 0.131
Data-to-parameter ratio = 7.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.66 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.50 Ratio 

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.79       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      41.00 A   3  
PLAT745_ALERT_1_C D-H     Calc     0.85(6), Rep     0.84000 ......    Missing su    
              O2   -H2O     1.555   1.555                                       
PLAT745_ALERT_1_C D-H     Calc     0.85(6), Rep     0.84000 ......    Missing su    
              O2   -H2O     1.555   1.555                                       
PLAT746_ALERT_1_C H...A   Calc     2.36(6), Rep     2.37000 ......    Missing su    
              H2O  -O3      1.555   1.555                                       
PLAT746_ALERT_1_C H...A   Calc     2.37(6), Rep     2.36000 ......    Missing su    
              H2O  -O4      1.555   4.656                                       
PLAT748_ALERT_1_C D-H..A  Calc      127(5), Rep      126.00 ......    Missing su    
              O2   -H2O  -O3      1.555   1.555   1.555                         

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           25.00
           From the CIF: _reflns_number_total               2033
           Count of symmetry unique reflns         2039
           Completeness (_total/calc)             99.71%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

   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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion