(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o764-o765 [ doi:10.1107/S160053680400813X ]

5,8-Epidioxyergosta-6,22-dien-3-ol (ergosterol peroxide) methanol solvate

J.-F. Wang, Y.-J. Huang, M.-J. Fang, W.-L. Xie, W.-J. Su and Y.-F. Zhao

Online 17 April 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.009 Å
R factor = 0.068
wR factor = 0.170
Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.35 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.36 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C2     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C11     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C3     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C24     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C25     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C H4 O                                                            

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           25.04
           From the CIF: _reflns_number_total               2692
           Count of symmetry unique reflns         2713
           Completeness (_total/calc)             99.23%
           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
   0 ALERT level B = Potentially serious problem
   9 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion