(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2120-o2122 [ doi:10.1107/S1600536805018258 ]

2-(Acetylamino)-N-benzyl-2-(ethylsulfinyl)acetamide: structural basis for lack of anticonvulsant activity

A. Hempel, N. Camerman, A. Camerman and D. Mastropaolo

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.014 Å
R factor = 0.077
wR factor = 0.188
Data-to-parameter ratio = 8.7

checkCIF/PLATON results

No syntax errors found



Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4968

Author Response: ...'see the _exptl_special_details item'


PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....      49.99 Deg.

Author Response: ...'see the _exptl_special_details item'


PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      49.99 Deg.

Author Response: ...'see the _exptl_special_details item'



Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C3B     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C7B     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C6B     
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist.   C1A    -C6A           1.36 Ang.  
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist.   C1B    -C6B           1.35 Ang.  
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         14       

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.4968
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   8.6571
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.66       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.19 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C7A     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C2B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C6A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C12A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C9B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C12B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C17B     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       

   3 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  11 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
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion