(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o4159-o4160 [ doi:10.1107/S1600536807046077 ]

Absolute configuration from a redetermination of (+)-5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione at 118 (2) K

P. Sledz, M. Chruszcz and W. Minor

Key indicators

Single-crystal X-ray study
T = 118 K
Mean (C-C) = 0.002 Å
R factor = 0.021
wR factor = 0.055
Data-to-parameter ratio = 33.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  O2     ..  C2      ..       2.79 Ang. 

Alert level C
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        100 Ang. 
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  Br1     ..       3.55 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  Br1     ..       3.55 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C2'     ..       2.98 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O4     ..  C3'     ..       3.01 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1      

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           36.30
           From the CIF: _reflns_number_total               5127
           Count of symmetry unique reflns         2799
           Completeness (_total/calc)            183.17%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2328
           Fraction of Friedel pairs measured     0.832
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1'    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3'    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4'    = .          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

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