(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1523-o1524 [ doi:10.1107/S1600536804019002 ]

1-(3-Mesityl-3-methylcyclobutyl)-2-(pyrrolidin-1-yl)ethan-1-one

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

Online 13 August 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.068
wR factor = 0.194
Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.735
            Test value =      0.600
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc. 
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.10       
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.74 e/A   3
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6B    ..  O1      ..       2.65 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9A    ..  O1      ..       2.69 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9B    ..  CG3     ..       3.05 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11A   ..  CG3     ..       2.96 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C9     ..  CG3     ..       3.99 Ang.  

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

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