(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o148-o150 [ doi:10.1107/S1600536803028770 ]

3,7,17-Tri-O-acetyl-5-O-butanoyl-13,15-dihydroxymyrisinol

M. Parvez, V. U. Ahmad, J. Hussain, H. Hussain and U. Farooq

Online 10 January 2004

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.048
wR factor = 0.139
Data-to-parameter ratio = 8.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT410_ALERT_2_B Short Intra H...H Contact  H19B   ..  H21F     =       1.80 Ang.  
PLAT412_ALERT_2_B Short Intra XH3 .. XHn     H11    ..  H30B     =       1.76 Ang.  

Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.98       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.21 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.98 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C23     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C29     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C30 H42 O11                                                       

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               2943
           Count of symmetry unique reflns         2978
           Completeness (_total/calc)             98.82%
           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
   8 ALERT level C = Check and explain
   1 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
   3 ALERT type 4 Improvement, methodology, query or suggestion