(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o2020-o2021 [ doi:10.1107/S1600536805017307 ]

Racemic 2,10-dibenzyloxy-12-chloro-3,9-dimethoxy-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine

Y. Ding, G.-M. Yao, Y.-L. Chen and Y.-S. Yang

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.063
wR factor = 0.177
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT213_ALERT_2_B Atom C21     has ADP max/min Ratio .............       4.60 prolat
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C20     
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist.   C20    -C25           1.35 Ang.  

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.705     0.930
            Tmin' and Tmax expected:      0.914     0.934
            RR' =      0.774
            Please check that your absorption correction is appropriate.
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.087
            Additional refinement cycles may be required.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.77       
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.09       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT213_ALERT_2_C Atom C22     has ADP max/min Ratio .............       3.40 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.00 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C28    -   C29     ..       5.54 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C28    -   C33     ..       5.22 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C21     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C30     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C28    -C33           1.36 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

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

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