(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o1035 [ doi:10.1107/S1600536809011817 ]

(+)-[1-(4-Methoxybenzyl)pyrrolidin-2-yl]diphenylmethanol

J. Jin, S.-J. Xue, X.-F. Li and Z.-K. Fang

Online 18 April 2009

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.010 Å
Disorder in main residue
R factor = 0.067
wR factor = 0.179
Data-to-parameter ratio = 7.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.51 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.07 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C41     
PLAT410_ALERT_2_B Short Intra H...H Contact  H18A   ..  H17C    ..       1.82 Ang. 

Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.64      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.77 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C28     
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       C17'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C40     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C47     
PLAT331_ALERT_2_C Small Average Phenyl  C-C Dist.  C26    -C31           1.37 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         10      
PLAT234_ALERT_4_C Large Hirshfeld Difference C8     --  C9      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C9     --  C10     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C40    --  C41     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C41    --  C42     ..       0.20 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           25.00
           From the CIF: _reflns_number_total               4093
           Count of symmetry unique reflns         4107
           Completeness (_total/calc)             99.66%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................       5.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          7      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      18.00 Deg. 
              C15  -C14  -C15'    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      34.30 Deg. 
              C17  -N1   -C17'    1.555   1.555   1.555                        
PLAT791_ALERT_4_G The Model has Chirality at C39     (Verify) ....          R      

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

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