(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1000 [ doi:10.1107/S1600536811010920 ]

5-Cyclopentyl-3-methylsulfinyl-2-phenyl-1-benzofuran

H. D. Choi, P. J. Seo, B. W. Son and U. Lee

Online 31 March 2011

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.055
wR factor = 0.139
Data-to-parameter ratio = 16.4

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
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C9A    --  C13     ..       5.50 su

Author Response: : Because of disorder.

PLAT234_ALERT_4_C Large Hirshfeld Difference C11    --  C10B    ..       0.16 Ang.

Author Response: : Because of disorder.

PLAT234_ALERT_4_C Large Hirshfeld Difference C13    --  C9B     ..       0.15 Ang.

Author Response: : Because of disorder.

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11

Author Response: : Because of disorder.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          4      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          7      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          4      
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        C9A     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          9 Perc.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         19     
              C9B  -C4   -C9A     1.555   1.555   1.555             28.00 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         58     
              C10A -C11  -C10B    1.555   1.555   1.555             26.80 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         69     
              H11A -C11  -H11C    1.555   1.555   1.555             25.00 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         75     
              H11B -C11  -H11D    1.555   1.555   1.555             26.20 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         83     
              C9A  -C13  -C9B     1.555   1.555   1.555             28.50 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         96     
              H13A -C13  -H13C    1.555   1.555   1.555             26.70 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        102     
              H13B -C13  -H13D    1.555   1.555   1.555             28.00 Deg. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         36      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   8 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
   6 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
  11 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check