(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4884-o4886 [ doi:10.1107/S1600536806040153 ]

Cimigenol-3-O--D-xylopranoside methanol solvate

Y. Fan, W. Jia, Y. Takaishi and H.-Q. Duan

Online 11 October 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.007 Å
Disorder in solvent or counterion
R factor = 0.057
wR factor = 0.183
Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7      
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H2A    ..  H29A    ..       2.14 Ang. 

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           28.32
           From the CIF: _reflns_number_total               4482
           Count of symmetry unique reflns         4664
           Completeness (_total/calc)             96.10%
           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
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C15    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C20    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C23    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C24    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C31    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C32    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C33    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C34    = .          S      

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

  15 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check