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Acta Cryst. (2012). E68, o2756
[ doi:10.1107/S1600536812035994 ]

Orthorhombic polymorph of (2E)-2-(2,3-dihydro-1H-inden-1-ylidene)-2,3-dihydro-1H-inden-1-one

H. Li, F. R. Fronczek and S. F. Watkins


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack 0.000 From the CIF: _refine_ls_abs_structure_Flack_su 2.000 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0041 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.114 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 27
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 4236 Count of symmetry unique reflns 2603 Completeness (_total/calc) 162.74% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1633 Fraction of Friedel pairs measured 0.627 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 2.000 PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 2.00 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 38 Perc. PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by . 1.10
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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