(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2003). E59, o1964-o1966 [ doi:10.1107/S1600536803025911 ]

Diethyl (2'R,4R,4'R)-2-(4'-ethoxycarbonyl-2'-thiazolidinyl)-6-methyl-4-(2''-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate

V. Vrábel, J. Kozísek and S. Marchalín

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.044
wR factor = 0.096
Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.76 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.20 Ratio 
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C25     
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C35     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C22     
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C20    -   C21      =       1.33 Ang.  

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc. 
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom C24     has ADP max/min Ratio .............       3.30 prolat
PLAT213_ALERT_2_C Atom C26     has ADP max/min Ratio .............       3.10 oblate
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C26     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C15    -   C16      =       1.36 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C30    -   C31      =       1.35 Ang.  
PLAT420_ALERT_2_C D-H Without Acceptor       N11    -   H11    ...          ?       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C22 H28 N2 O6 S2                                                  

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           30.31
           From the CIF: _reflns_number_total               5925
           Count of symmetry unique reflns         3828
           Completeness (_total/calc)            154.78%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2097
           Fraction of Friedel pairs measured     0.548
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  12 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
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion