[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Issue contents]  [Buy article online]

[Contents scheme]

Acta Cryst. (2004). E60, o666-o668  [ doi:10.1107/S1600536804005987 ]

(5-Methoxycarbonyl)pentyl [alpha]-D-mannopyranoside

G. J. Gainsford, R. Luboradzki and Z. Pakulski


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.79 Deg.
Author Response: : Data collected from a weakly diffracting crystal which showed no intensity data beyond 24 degrees; experimental limitations prevented collecting for longer measurement time.
 This limited the data/parameter ratio and resolution reflected
 in a few rather distorted thermal ellipsoids.

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.92       
Author Response: ... See vrf_PLAT027. This is related to the same data collection problem.

Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5676 PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6]..... 23.79 Deg. PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size ....... 1.00 mm PLAT213_ALERT_2_B Atom O2 has ADP max/min Ratio ............. 4.10 prolat
Alert level C REFLT03_ALERT_1_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 23.79 From the CIF: _diffrn_reflns_theta_full 0.00 From the CIF: _reflns_number_total 1283 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1389 Completeness (_total/calc) 92.37% REFNR01_ALERT_3_C Ratio of reflections to parameters is < 8 for a non-centrosymmetric structure, where ZMAX < 18 sine(theta)/lambda 0.5676 Proportion of unique data used 1.0000 Ratio reflections to parameters 6.5459 PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.92 PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.55 PLAT213_ALERT_2_C Atom C1 has ADP max/min Ratio ............. 3.30 prolat PLAT213_ALERT_2_C Atom C3 has ADP max/min Ratio ............. 3.10 prolat PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.56 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.28 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5
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 23.79 From the CIF: _reflns_number_total 1283 Count of symmetry unique reflns 1389 Completeness (_total/calc) 92.37% 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
2 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 10 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster