(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1973 [ doi:10.1107/S1600536808029723 ]

r-2,c-6-Bis(4-chlorophenyl)-t-3-isopropyl-1-nitrosopiperidin-4-one

P. Gayathri, A. Thiruvalluvar, A. Manimekalai, S. Sivakumar and R. J. Butcher

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.057
wR factor = 0.155
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.269     1.000
            Tmin(prime) and Tmax expected:      0.139     0.270
            RR(prime) =      0.523
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_4_B Tmax/Tmin Range Test RR' too Large .............       0.51      

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1     --  N11     ..       5.16 su   
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc.
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.27      
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        300 Deg. 

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      0.270
            Tmax scaled      0.270 Tmin scaled      0.073
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT793_ALERT_4_G Check the Absolute Configuration of C2     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C3     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C6     .....          R      

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

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