(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o145-o147 [ doi:10.1107/S1600536803029246 ]

2-[2-Hydroxyimino-2-(3-methyl-3-phenylcyclobutyl)ethyl]isoindole-1,3-dione

N. Özdemir, M. Dinçer, I. Yilmaz and A. Çukurovali

Online 24 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.054
wR factor = 0.134
Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93       

Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C19B   ..  C20B     =       3.03 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  C20B   ..  C20B     =       2.90 Ang.  

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               2824
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3049
           Completeness (_total/calc)             92.62%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.80 mm    
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C16    -   C17      =       1.38 Ang.  
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      22.50 Deg.  
              C21A -C16  -C21B    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      29.10 Deg.  
              C19A -C18  -C19B    1.555   1.555   1.555                         

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

   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
   0 ALERT type 4 Improvement, methodology, query or suggestion