(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o136 [ doi:10.1107/S1600536808042098 ]

6-Bromo-1-butylindoline-2,3-dione

L. Ji, Q. Fang and J. Fan

Online 17 December 2008

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.039
wR factor = 0.070
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   296.000
            Value of melting point given =     0.000
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         47 Perc.
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.78 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.83 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.79 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    --  C11     ..       6.19 su   
PLAT245_ALERT_2_C U(iso) H10B    Smaller than U(eq) C10     by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H25     Smaller than U(eq) C25     by ...       0.03 AngSq
PLAT245_ALERT_2_C U(iso) H27     Smaller than U(eq) C27     by ...       0.02 AngSq
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1     -   C2     ...       1.55 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C21    -   C22    ...       1.56 Ang. 
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.93      
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         20 Ang. 
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...         18      
PLAT234_ALERT_4_C Large Hirshfeld Difference C11    --  C12     ..       0.15  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N2     --  C29     ..       0.10  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C23    --  C24     ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C31    --  C32     ..       0.12  Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C12 H12 Br N O2                                                  

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.926
            Tmax scaled      0.689 Tmin scaled      0.487
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..      C11        
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check