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Acta Cryst. (2006). E62, o1895-o1897  [ doi:10.1107/S1600536806013067 ]

Methyl 12-benzoyldehydroabietate

F.-Y. Li, Y.-M. Pan, H.-S. Wang, Z.-F. Chen and Y. Zhang

Online 21 April 2006


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Alert level B PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.836 0.985 Tmin(prime) and Tmax expected: 0.973 0.985 RR(prime) = 0.859 Please check that your absorption correction is appropriate. STRVA01_ALERT_4_C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -0.900 From the CIF: _refine_ls_abs_structure_Flack_su 1.100 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.10 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... -0.90 PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.86 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.54 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C18 - C19 .. 6.16 su
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 25.35 From the CIF: _reflns_number_total 4202 Count of symmetry unique reflns 2356 Completeness (_total/calc) 178.35% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1846 Fraction of Friedel pairs measured 0.784 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 4 ALERT type 4 Improvement, methodology, query or suggestion

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