(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4809-o4811 [ doi:10.1107/S1600536806039493 ]

2-(4-Bromophenyl)-5,7-dimethyl[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate

V. B. Rybakov, V. L. Alifanov and E. V. Babaev

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.045
wR factor = 0.115
Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93      

Alert level B
PLAT431_ALERT_2_B Short Inter HL..A Contact  Br13   ..  O13     ..       2.99 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O13    ..  C5      ..       2.84 Ang. 

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           75.00
           From the CIF: _diffrn_reflns_theta_full          75.00
           From the CIF: _reflns_number_total               3090
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3332
           Completeness (_total/calc)             92.74%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     -   C10     ..       5.97 su   
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O11    ..  C9      ..       2.96 Ang. 

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   2 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check