(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o158
[ doi:10.1107/S1600536812051495 ]

n-Propyl 2,3,4,6-tetra-O-acetyl--D-glucopyranoside

B. Mönch, F. Emmerling, W. Kraus, R. Becker and I. Nehls

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.006 Å
R factor = 0.044
wR factor = 0.122
Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT922_ALERT_1_B wR2 in the CIF and FCF Differ by ...............     0.0068      
PLAT927_ALERT_1_B Reported and Calculated  wR2 Differ by .........     0.0067      

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C16     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0063 Ang  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C12    -   C13    ...       1.38 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C17 H26 O10                                                      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT923_ALERT_1_C S    values in the CIF and FCF Differ by .......     -0.038      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C2     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C6     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C17     
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C4     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C7     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C11    (Verify)          R      

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

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