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Acta Cryst. (2005). E61, o2743-o2745  [ doi:10.1107/S1600536805023378 ]

Redetermination of 14-deoxyandrographolide

K. Bhattacharyya, T. Kar, G. Bocelli, A. Cantoni, S. Pramanick, S. Banerjee and S. Mukhopadhyay

Online 30 July 2005


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Alert level A PLAT707_ALERT_1_A D...A Calc 6.409(3), Rep 2.675(2), Dev.. 1244.67 Sigma O2 -O1 1.555 2.746 PLAT726_ALERT_1_A H...A Calc 5.69000, Rep 1.98000 Dev... 3.71 Ang. H2# -O1 1.555 2.746 PLAT728_ALERT_1_A D-H..A Calc 150.00, Rep 142.00 Dev... 8.00 Deg. O2 -H2# -O1 1.555 1.555 2.746
Alert level C PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
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 28.23 From the CIF: _reflns_number_total 2189 Count of symmetry unique reflns 2431 Completeness (_total/calc) 90.05% 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
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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