Acta Cryst. (2012). E68, o866  [ doi:10.1107/S160053681200788X ]

exo,exo-4-(2-Hydroxyethyl)-10-oxa-4-azatricyclo[5.2.1.0^2,6]dec-8-ene-3,5-dione

X.-J. Tan, C.-G. Li, D.-X. Xing and Y. Liu

Online 29 February 2012

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.003 Å
• R factor = 0.040
• wR factor = 0.102
• Data-to-parameter ratio = 7.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.21      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9     ..  O2      ..       2.67 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          5      

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           26.99
           From the CIF: _reflns_number_total               1017
           Count of symmetry unique reflns         1023
           Completeness (_total/calc)             99.41%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT432_ALERT_2_G Short Inter X...Y Contact  O1     ..  C8      ..       2.91 Ang. 
PLAT792_ALERT_1_G Note: The Model has Chirality at C1     (Verify)          S      
PLAT792_ALERT_1_G Note: The Model has Chirality at C2     (Verify)          R      
PLAT792_ALERT_1_G Note: The Model has Chirality at C3     (Verify)          S      
PLAT792_ALERT_1_G Note: The Model has Chirality at C4     (Verify)          R      
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 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

   4 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
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster