(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3185
[ doi:10.1107/S1600536812042912 ]

(+)-(1S,5R,6R)-6-[(S)-1-Hydroxy-2-(methoxymethyloxy)ethyl]-1-methyl-3-trichloromethyl-2-aza-4,7-dioxabicyclo[3.3.0]oct-2-en-8-one

T. Oishi, H. Oishi, S. Tsuzaki, T. Sato and N. Chida

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (C-C) = 0.003 Å
R factor = 0.027
wR factor = 0.069
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT431_ALERT_2_C Short Inter HL..A  Contact  Cl19   ..  O4      .       3.07 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A  Contact  Cl20   ..  O7      .       3.14 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.597         28      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         81 Perc.

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.12
           From the CIF: _reflns_number_total               2364
           Count of symmetry unique reflns         1446
           Completeness (_total/calc)            163.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       918
           Fraction of Friedel pairs measured     0.635
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT791_ALERT_4_G Note: The Model has Chirality at C1     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C6     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10    (Verify)          S      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          93 Perc.

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

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