Acta Cryst. (2012). E68, o1147-o1148  [ doi:10.1107/S1600536812011816 ]

(1S,2R,3R,6R,7S,8R,10S,11S)-13-{[4-(4-Chlorophenyl)piperazin-1-yl]methyl}-10-hydroxy-4,9-dimethyl-3,8,15-trioxatetracyclo[10.3.0.0^2,4.0^7,9]pentadecan-14-one

M. Moumou, A. Benharref, L. El Ammari, M. Adil and M. Berraho

Online 24 March 2012

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (C-C) = 0.004 Å
• R factor = 0.041
• wR factor = 0.102
• Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        4.1 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C24     

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        4.1 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0043 Ang  
PLAT410_ALERT_2_C Short Intra H...H Contact  H17B   ..  H21     ..       1.99 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & 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           25.22
           From the CIF: _reflns_number_total               4328
           Count of symmetry unique reflns         2499
           Completeness (_total/calc)            173.19%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1829
           Fraction of Friedel pairs measured     0.732
           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 C2     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (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 C7     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C8     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C11    (Verify)          R      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          41 Perc.

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

   0 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
   5 ALERT type 3 Indicator that the structure quality may be low
   9 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

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