(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1571-o1572 [ doi:10.1107/S1600536804016903 ]

A novel receptor ligand: 1-(1-cyclooctylpiperidin-4-yl)indolin-2-one

D. A. Parrish, J. R. Deschamps, F. Jiang and N. T. Zaveri

Online 21 August 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.048
wR factor = 0.135
Data-to-parameter ratio = 8.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....       C22A     

Alert level C
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5753
PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6].....      62.49 Deg.  
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.80 Sigma 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT128_ALERT_4_C Non-standard setting of Space group Pc      ....    Pn            
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.03 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C12     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C20A     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C19B     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N13     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C16A     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C21A     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C17B     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      25.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       3.00 Deg.  
              C16B -N13  -C16A    1.555   1.555   1.555                         

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           62.49
           From the CIF: _reflns_number_total               2411
           Count of symmetry unique reflns         1519
           Completeness (_total/calc)            158.72%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       892
           Fraction of Friedel pairs measured     0.587
           Are heavy atom types Z>Si present           no

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 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
   3 ALERT type 4 Improvement, methodology, query or suggestion