(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o316
[ doi:10.1107/S1600536813002560 ]

(1S,3aS,4S,7aS)-Ethyl 1-benzyl-2-(4-methoxybenzyl)-6,7-dimethyl-3-oxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate dichloromethane monosolvate

B. Lin and J.-L. Wu

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.048
wR factor = 0.127
Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT915_ALERT_3_B Low Friedel Pair Coverage ......................         49 Perc.
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          2      

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C27    --  C28     ..        5.7 su   
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C29     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0066 Ang  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6     ..  O3      ..       2.65 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT791_ALERT_4_G Note: The Model has Chirality at C9     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C18    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C20    (Verify)          S      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   2 ALERT level B = A potentially serious problem, consider carefully
   6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   6 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check