(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o2106-o2107 [ doi:10.1107/S1600536806015091 ]

(S)-Methyl 2-(4,5-dibromo-1H-pyrrole-2-carboxamido)-4-methylpentanoate

L.-H. Li, X.-C. Zeng and P.-R. Liu

Online 5 May 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.020 Å
R factor = 0.054
wR factor = 0.173
Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         20       

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         44 Perc. 
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.86       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.74 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.87 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  O2      ..       3.19 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br3    ..  O5      ..       3.27 Ang.  
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      41.00 A   3  
PLAT731_ALERT_1_C Bond    Calc     1.53(3), Rep    1.527(9) ......       3.33 su-Rat
              C8   -C9      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     1.55(2), Rep    1.545(9) ......       2.22 su-Rat
              C8   -C10     1.555   1.555                                       

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      0.860
            Tmax scaled      0.387 Tmin scaled      0.187
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           25.00
           From the CIF: _reflns_number_total               5694
           Count of symmetry unique reflns         3221
           Completeness (_total/calc)            176.78%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2473
           Fraction of Friedel pairs measured     0.768
           Are heavy atom types Z>Si present        yes

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

   4 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
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion