(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2005). E61, o3726-o3727 [ doi:10.1107/S1600536805032393 ]
(S)-Methyl 4-methyl-2-(1H-pyrrole-2-carboxamido)pentanoate

X.-C. Zeng and P.-R. Liu

Online 19 October 2005
Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.042
wR factor = 0.120
Data-to-parameter ratio = 10.5
checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT707_ALERT_1_A D...A   Calc   16.242(9), Rep    3.054(3), Dev..    1465.33 Sigma 
              N3   -O2      1.555   2.564                                       
PLAT726_ALERT_1_A H...A   Calc    17.05000, Rep    2.347(3) Dev...      14.70 Ang.  
              H3   -O2      1.555   2.564                                       
PLAT728_ALERT_1_A D-H..A  Calc       20.00, Rep    139.8(3) Dev...     119.80 Deg.  
              N3   -H3   -O2      1.555   1.555   2.564                         

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

Alert level C
STRVA01_ALERT_4_C           Flack test results are meaningless.
           From the CIF: _refine_ls_abs_structure_Flack    0.000
           From the CIF: _refine_ls_abs_structure_Flack_su   10.000
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...      10.00       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...    2688.00 Ang-3 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.66 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.27 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.12 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.81 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT737_ALERT_1_C D...A   Calc   16.242(9), Rep    3.054(3) ......       3.00 su-Rat
              N3   -O2      1.555   2.564                                       
PLAT756_ALERT_4_C H...A   Calc     2.23000, Rep    2.228(3) ......  Senseless su    
              H1   -O5      1.555   1.555                                       
PLAT756_ALERT_4_C H...A   Calc     2.14000, Rep    2.139(3) ......  Senseless su    
              H2   -O4      1.555   2.564                                       
PLAT756_ALERT_4_C H...A   Calc    17.05000, Rep    2.347(3) ......  Senseless su    
              H3   -O2      1.555   2.564                                       
PLAT756_ALERT_4_C H...A   Calc     2.04000, Rep    2.045(3) ......  Senseless su    
              H4   -O1      1.555   1.555                                       
PLAT758_ALERT_4_C D-H..A  Calc      170.00, Rep    169.8(3) ......  Senseless su    
              N1   -H1   -O5      1.555   1.555   1.555                         
PLAT758_ALERT_4_C D-H..A  Calc      158.00, Rep    158.1(3) ......  Senseless su    
              N4   -H4   -O1      1.555   1.555   1.555                         
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..      10.00       

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           27.06
           From the CIF: _reflns_number_total               3301
           Count of symmetry unique reflns         3331
           Completeness (_total/calc)             99.10%
           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

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
  10 ALERT type 4 Improvement, methodology, query or suggestion