(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1283-o1284 [ doi:10.1107/S1600536804015491 ]

Methyl (4,5-dibromo-1-methyl-1H-pyrrole-2-carbonylamino)acetate

X. C. Zeng, S. H. Xu, Q. Y. Deng, J. W. Cai, S. H. Guo, J. Gu and D. H. He

Online 9 July 2004

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.004 Å
R factor = 0.027
wR factor = 0.068
Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT431_ALERT_2_B Short Inter HL..A Contact  Br1    ..  O1      ..       3.01 Ang.  

Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?

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           27.04
           From the CIF: _reflns_number_total               2621
           Count of symmetry unique reflns         1547
           Completeness (_total/calc)            169.42%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1074
           Fraction of Friedel pairs measured     0.694
           Are heavy atom types Z>Si present          yes

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

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