(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1070-o1071 [ doi:10.1107/S1600536805008135 ]

2-(2,6-Diisopropylphenylamino)cyclohex-1-enyl phenyl ketone

G.-Q. Gui, F. Bao, X.-Q. Lü, Q. Wu and S. W. Ng

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
R factor = 0.043
wR factor = 0.130
Data-to-parameter ratio = 9.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C20     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C23     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C23'     

Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.38 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.02 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.87 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.37 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C4'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C20'     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3       

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           27.10
           From the CIF: _reflns_number_total               4703
           Count of symmetry unique reflns         4766
           Completeness (_total/calc)             98.68%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   8 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
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion