(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2086-o2088 [ doi:10.1107/S1600536805017939 ]

10''-(4-Methoxybenzylidene)-5'',4'-bis(4-methoxyphenyl)-1'-methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1H,5''H,6''H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-d]thiazolo[3,2-a]pyrimidine-2,3''-dione

H.-L. Chen, Y.-Q. Feng, X.-F. Hu and X.-G. Liu

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.055
wR factor = 0.140
Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level A
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C20    -H19D    ..       1.41 Ang.

Author Response: The cycloheptene ring was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered cycloheptene ring. See Comment text.

PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C20'   -H19A    ..       1.45 Ang.


Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.80 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.17 Ratio 

Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C21     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C41     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C20'     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       2.00 Perc. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H7     ..  H7      ..       2.13 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.87(3), Rep   0.863(10) ......       3.00 su-Rat
              N4   -H4      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.87(3), Rep   0.863(10) ......       3.00 su-Rat
              N4   -H4      1.555   1.555                                       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.50 Deg.  
              C19  -C20  -H19D    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.80 Deg.  
              C21  -C20  -H21C    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.00 Deg.  
              C19  -C20' -H19A    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.30 Deg.  
              C21  -C20' -H21B    1.555   1.555   1.555                         

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

   2 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion