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Acta Cryst. (2005). E61, o3006-o3007  [ doi:10.1107/S1600536805023950 ]

3-Ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-phthalimidoethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate diethyl ether hemisolvate

H.-C. Liu and Y.-Q. Feng

Online 20 August 2005

Key indicators

checkCIF/PLATON results

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Alert level A
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C29    -H29F    ..       1.41 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C30    -H29E    ..       1.42 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C31    -H31D    ..       1.34 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C31    -H32F    ..       1.56 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C32    -H31C    ..       1.48 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C29'   -H29C    ..       1.38 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C30'   -H30B    ..       1.41 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C31'   -H31B    ..       1.51 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C32'   -H32A    ..       1.33 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:      O9'    -H30B    ..       1.40 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.56 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.68 Ratio 
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C31'     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        137     
            C29'-C29'-C30'-O9'    17.00  0.00   2.655   1.555   1.555   2.655   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        138     
            C30'-C29'-C30'-O9'    12.00  0.00   2.655   1.555   1.555   2.655   
PLAT722_ALERT_1_C Angle   Calc      108.00, Rep      106.90 Dev...       1.10 Deg.  
              H31A -C31' -H31C    1.555   1.555   1.555                         
PLAT722_ALERT_1_C Angle   Calc      129.00, Rep      130.30 Dev...       1.30 Deg.  
              C31' -C31' -H31D    2.655   1.555   1.555                         
PLAT722_ALERT_1_C Angle   Calc      129.00, Rep      127.90 Dev...       1.10 Deg.  
              C31' -C32' -H32A    2.655   1.555   1.555                         
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.14 Ratio 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.00 Deg.  
              C30  -O9   -C30     2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.40 Deg.  
              C31  -O9   -C31     2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.10 Deg.  
              C30  -C29  -C30     2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      34.20 Deg.  
              C29  -C29  -H29E    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.30 Deg.  
              H29B -C29  -H29F    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.30 Deg.  
              C29  -C30  -C29     2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      23.90 Deg.  
              C29  -C30  -H29E    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      38.10 Deg.  
              C29  -C30  -H29E    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.00 Deg.  
              C31  -C31  -C32     2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.10 Deg.  
              H31A -C31  -H31D    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.60 Deg.  
              C31  -C32  -C31     2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.00 Deg.  
              C32  -C32  -C31     2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.70 Deg.  
              H32C -C32  -H32E    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.00 Deg.  
              C30' -O9'  -C30'    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.40 Deg.  
              O9'  -O9'  -C30'    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      40.80 Deg.  
              C30' -O9'  -H30B    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      27.10 Deg.  
              C31' -O9'  -H31A    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.40 Deg.  
              C30' -C29' -C30'    1.555   1.555   2.655                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.50 Deg.  
              H29C -C29' -H29D    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.30 Deg.  
              C29' -C29' -H29E    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.40 Deg.  
              H29A -C29' -H29E    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.40 Deg.  
              C30' -C30' -O9'     2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      22.00 Deg.  
              C29' -C30' -C29'    1.555   1.555   2.655                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.20 Deg.  
              C30' -C30' -H30B    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      30.20 Deg.  
              C31' -C31' -C32'    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      30.20 Deg.  
              C32' -C32' -C31'    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.90 Deg.  
              H32A -C32' -H32D    1.555   1.555   1.555                         


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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  38 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

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