(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, o1680 [ doi:10.1107/S1600536808024410 ]

3-(4-Fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile

G.-P. Zeng and S.-R. Yan

Online 6 August 2008

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.009 Å
R factor = 0.055
wR factor = 0.088
Data-to-parameter ratio = 7.6

checkCIF/PLATON results

No syntax errors found




Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       3.83
            Cell volume su given      =       1.00
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.136
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.14      
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.56      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.51 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.59 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C14     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C22     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C45     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C44     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C12    -C17           1.37 Ang. 
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C35    -C40           1.37 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C10    -   C11    ...       1.43 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H38    ..  O2      ..       2.61 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C26 H17 F N4 O3                                                  

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           25.99
           From the CIF: _reflns_number_total               4649
           Count of symmetry unique reflns         4648
           Completeness (_total/calc)            100.02%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         1
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 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
   0 ALERT type 5 Informative message, check