(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1118 [ doi:10.1107/S1600536808014232 ]

N-[2-(1,3-Benzodioxol-5-yl)ethyl]-2-chloroacetamide

H.-C. Dong

Online 21 May 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.035
wR factor = 0.110
Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O1     

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.470
           From the CIF: _refine_ls_abs_structure_Flack_su    0.080
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C16     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?

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           25.01
           From the CIF: _reflns_number_total               3949
           Count of symmetry unique reflns         2033
           Completeness (_total/calc)            194.24%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1916
           Fraction of Friedel pairs measured     0.942
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_4_G Flack Parameter Value Deviates from Zero .......       0.47      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

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