(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, o1417-o1418 [ doi:10.1107/S1600536804018082 ]

6-Hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)-2H-chromen-2-one monohydrate

V. N. Baumer, S. M. Kovalenko, K. M. Sytnyk and V. P. Chernykh

Online 31 July 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.045
wR factor = 0.099
Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O1     -   C2      ..       7.35 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O2     -   C2      ..      12.36 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3     -   C8      ..      10.60 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N1     -   C12     ..      10.70 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N2     -   C11     ..      10.62 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N3     -   C12     ..       8.03 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C13    -   C14     ..      12.80 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C13    -   C18     ..      15.08 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C14    -   C15     ..       8.28 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C15    -   C16     ..      12.48 su    

Alert level C
PLAT126_ALERT_1_C Error in or Uninterpretable Hall Symbol  .......       -1 P       
PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Expl ....       -1 p       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.28 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.70 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     -   C3      ..       5.10 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C7     -   C19     ..       5.12 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C8     -   C9      ..       5.27 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C9     -   C10     ..       6.23 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C19    -   C20     ..       6.51 su    
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              

   0 ALERT level A = In general: serious problem
  10 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion