(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5459-o5461 [ doi:10.1107/S1600536806046083 ]

Ethyl {4-[5-(3-methylphenyl)-3-methylsulfanyl-4-oxo-1-phenylpyrazolo[3,4-d]pyrimidin-6-yloxy]phenoxy}acetate

H. Liu, H.-Q. Wang and Z.-J. Liu

Online 8 November 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.008 Å
R factor = 0.063
wR factor = 0.185
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.41 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.07 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O5     -   C27     ..       7.92 su   

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.131
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13      
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.07 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C27     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8      

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           26.00
           From the CIF: _reflns_number_total               5408
           Count of symmetry unique reflns         2843
           Completeness (_total/calc)            190.22%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2565
           Fraction of Friedel pairs measured     0.902
           Are heavy atom types Z>Si present        yes

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

   1 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check