(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1275-o1276 [ doi:10.1107/S1600536810015941 ]

6,6-[Ethylenebis(sulfanediyl)]-2-(2-methoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methano-1H-azocino[4,3-b]indol-3-one

B. Tercan, F. Yüksel, S. Patir and T. Hökelek

Online 8 May 2010

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.005 Å
R factor = 0.057
wR factor = 0.159
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.50 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C13     

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.75 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S2     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         10      
PLAT927_ALERT_1_C Reported and Calculated  wR2 * 100.0 Differ by .      -0.12      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT793_ALERT_4_G The Model has Chirality at C1      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C5      (Verify) ....          S      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check