(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, o1619-o1621 [ doi:10.1107/S1600536804020665 ]

5a,6,11a,12-Tetrahydro-5a,11a-dimethyl-1,4-benzoxazino[3,2-b][1,4]benzoxazine

Z. Hai-Yan, Q. Xiao-Hang and S. Pan-Wen

Online 28 August 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.077
wR factor = 0.220
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT707_ALERT_1_A D...A   Calc    8.246(6), Rep    3.122(4), Dev..     854.00 Sigma 
              N1   -O2      1.555   2.555                                       
PLAT707_ALERT_1_A D...A   Calc  17.593(12), Rep    3.117(3), Dev..    1206.33 Sigma 
              N2   -O1      1.555   2.565                                       
PLAT726_ALERT_1_A H...A   Calc     9.08778, Rep     2.55000 Dev...       6.54 Ang.  
              H1   -O2      1.555   2.555                                       
PLAT726_ALERT_1_A H...A   Calc    17.15500, Rep     2.54000 Dev...      14.62 Ang.  
              H2   -O1      1.555   2.565                                       
PLAT728_ALERT_1_A D-H..A  Calc       11.45, Rep      125.00 Dev...     113.55 Deg.  
              N1   -H1   -O2      1.555   1.555   2.555                         
PLAT728_ALERT_1_A D-H..A  Calc      119.37, Rep      126.00 Dev...       6.63 Deg.  
              N2   -H2   -O1      1.555   1.555   2.565                         

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.720
            Test value =      0.600
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.57       
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.72 e/A   3
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT737_ALERT_1_C D...A   Calc  17.593(12), Rep    3.117(3) ......       4.00 su-Rat
              N2   -O1      1.555   2.565                                       

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

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