Acta Cryst. (2004). E60, o216-o218  [ doi:10.1107/S1600536804000145 ]

(R,R)-(-)-trans-1,4-Dioxaspiro[4,4]nonane-2,3-diylbis(diphenylmethanol)-N-allyl-N-propyl-3-oxocyclohexene-1-carboxamide (2/1)

S. Ohba and H. Miyamoto

Online 17 January 2004

Key indicators

• Single-crystal X-ray study
• T = 248 K
• Mean (C-C) = 0.013 Å
• R factor = 0.077
• wR factor = 0.222
• Data-to-parameter ratio = 7.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.81       

PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      60.00 Deg.  

PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..... =         12       

PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....        C56     

PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....        C34     

PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....        C38     

Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.66 Ratio 
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.34 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.06 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.43 Ratio 
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C55     

PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C78     

PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....       C122     

PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....       C145     

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 ....        C44     

PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C54     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C57     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C31     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C39     
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         13       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.68 mm    

PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.02       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced ..........          ?

PLAT156_ALERT_4_C Axial System Input Cell not Standard ...........          ?

PLAT213_ALERT_2_C Atom C56     has ADP max/min Ratio .............       3.50 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.04 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.20 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C79    -   C80      =       5.03 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C79     

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C107     

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C132     

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C146     

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C173     

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C46     

PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C53     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C76     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C142     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C23     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C29     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C33     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N22     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C36     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C42     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C47     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C37    -   C38      =       1.41 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C33 H32 O4                                                        

PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C33 H32 O4                                                        

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           75.00
           From the CIF: _reflns_number_total              11148
           Count of symmetry unique reflns        13780
           Completeness (_total/calc)             80.90%
           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

   6 ALERT level A = In general: serious problem
  15 ALERT level B = Potentially serious problem
  29 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
  37 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion

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