(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2011). E67, o816-o817 [ doi:10.1107/S1600536811007665 ]

2-Chloro-N-{5-[(4R,5R,10S)-dehydroabiet-4-yl]-1,3,4-thiadiazol-2-yl}benzamide

Q. Mo, W. Duan, X. Ma, J. Huang and Z. Ma

Online 9 March 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.045
wR factor = 0.105
Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          2      

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.05 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    Cl1    --  C56     ..       5.50 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C32    --  C33     ..       5.75 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C26    --  C27     ..       5.75 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C38     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28     
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C23    -C28           1.37 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C28 H32 Cl N3 O S                                                
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         11      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         25      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      84.67 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           27.00
           From the CIF: _reflns_number_total              10596
           Count of symmetry unique reflns         5855
           Completeness (_total/calc)            180.97%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4741
           Fraction of Friedel pairs measured     0.810
           Are heavy atom types Z>Si present        yes
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 C4     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5     (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 C40    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C41    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C45    (Verify)          R      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
  15 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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   0 ALERT type 5 Informative message, check