(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o2248-o2250 [ doi:10.1107/S1600536805019239 ]

(3RS,4RS)-3-(2-Furyl)-2-phenethyl-4-(pyrrolidin-1-ylcarbonyl)-3,4-dihydroisoquinolin-1(2H)-one

R. Petrova, B. Shivachev, K. Kosev, M. Stoyanova and S. Angelova

Online 24 June 2005

Key indicators

Single-crystal X-ray study
T = 290 K
Mean (C-C) = 0.010 Å
R factor = 0.055
wR factor = 0.129
Data-to-parameter ratio = 7.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C113     
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist.   C113   -C118          1.36 Ang.  

Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.76       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.97 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.74 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.02 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C117     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C118     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C126     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C225     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C119     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C213     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT411_ALERT_2_C Short Inter H...H Contact  H17    ..  H27     ..       2.11 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H121   ..  CG2     ..       2.89 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H221   ..  CG1     ..       2.92 Ang.  

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           25.97
           From the CIF: _reflns_number_total               4339
           Count of symmetry unique reflns         4336
           Completeness (_total/calc)            100.07%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         3
           Fraction of Friedel pairs measured     0.001
           Are heavy atom types Z>Si present         no

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  14 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
  11 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
   3 ALERT type 4 Improvement, methodology, query or suggestion